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Formula of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal (C32H45NO8S)

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2D chemical structure image of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal
Chemical Formula C32H45NO8S
Molecular Weight 603.7666 g/mol
IUPAC Name 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal
SMILES String CCCCC(CC)(CS(=O)(=O)c1ccc(cc1Cc2ccccc2)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C=O
InChI InChI=1S/C32H45NO8S/c1-9-11-19-32(10-2,22-34)23-42(37,38)27-18-17-26(21-25(27)20-24-15-13-12-14-16-24)33(28(35)39-30(3,4)5)41-29(36)40-31(6,7)8/h12-18,21-22H,9-11,19-20,23H2,1-8H3
InChIKey SWXAVFOZYWHWLM-UHFFFAOYSA-N
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Chemical Formula Description

The 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal molecule contains a total of 87 atom(s). There are 45 Hydrogen atom(s), 32 Carbon atom(s), 1 Nitrogen atom(s), 8 Oxygen atom(s), and 1 Sulfur atom(s). A chemical formula of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal can therefore be written as:

C32H45NO8S

The chemical formula of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

3D chemical structure image of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal
Ball-and-stick model of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal

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  • CAS #: 64-17-5
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Additional Information for Identifying 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal Molecule

  • InChI (IUPAC International Chemical Identifier) information of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal is:

    InChI=1S/C32H45NO8S/c1-9-11-19-32(10-2,22-34)23-42(37,38)27-18-17-26(21-25(27)20-24-15-13-12-14-16-24)33(28(35)39-30(3,4)5)41-29(36)40-31(6,7)8/h12-18,21-22H,9-11,19-20,23H2,1-8H3

    It can provide a standard way to encode the molecular information of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal is:

    InChIKey=SWXAVFOZYWHWLM-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal, but it needs to be linked to the full InChI to get back to the original structure of the 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal

    The 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal including the registry numbers is given below, if available:



    None available.

2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal?
C32H45NO8S
How many atoms and what are they in the 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal structure?
87 atom(s) - 45 Hydrogen atom(s), 32 Carbon atom(s), 1 Nitrogen atom(s), 8 Oxygen atom(s), and 1 Sulfur atom(s)
How many chemical bonds and what are they in the 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal structure?
88 bond(s) - 43 non-H bond(s), 17 multiple bond(s), 17 rotatable bond(s), 5 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 (thio-) carbamate(s) (aromatic), 1 aldehyde(s) (aliphatic), 1 carbonate (-thio) derivative(s), 1 hydroxylamine(s) (aromatic), and 1 sulfone(s)
What’s the molecular weight of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal?
603.7666 g/mol
What’s the SMILES string of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal?
CCCCC(CC)(CS(=O)(=O)c1ccc(cc1Cc2ccccc2)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C=O
What’s the InChI of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal?
InChI=1S/C32H45NO8S/c1-9-11-19-32(10-2,22-34)23-42(37,38)27-18-17-26(21-25(27)20-24-15-13-12-14-16-24)33(28(35)39-30(3,4)5)41-29(36)40-31(6,7)8/h12-18,21-22H,9-11,19-20,23H2,1-8H3
What’s the InChIKey of 2-{[(2-benzyl-4-{[(tert-butoxy)carbonyl]({[(tert-butoxy)carbonyl]oxy})amino}benzene)sulfonyl]methyl}-2-ethylhexanal?
SWXAVFOZYWHWLM-UHFFFAOYSA-N