bis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate

C32H43ClN2O14S2 — CID 172955926

IUPACbis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate
SMILESCC(C)OC(=O)/C(=N\O)C(C)C.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)O/N=C(\C(=O)OC(C)C)C(C)C)cc1.O=C=O.O=C=O
InChIInChI=1S/C15H21NO5S.C8H15NO3.C7H7ClO2S.2CO2/c1-10(2)14(15(17)20-11(3)4)16-21-22(18,19)13-8-6-12(5)7-9-13;1-5(2)7(9-11)8(10)12-6(3)4;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1-3/h6-11H,1-5H3;5-6,11H,1-4H3;2-5H,1H3;;/b16-14-;9-7-;;;
InChIKeyKPZOGOORLMVOJA-PCFJYMHMSA-N
MW779.28 g/mol
LogP4.84
Rot. Bonds10

About bis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate

bis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate (PubChem CID 172955926) has the molecular formula C32H43ClN2O14S2 and a molecular weight of 779.28 g/mol. Its IUPAC name is bis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate.

Molecular Properties

Compound Namebis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate
PubChem CID172955926
Molecular FormulaC32H43ClN2O14S2
Molecular Weight779.28 g/mol
Exact Mass778.18
IUPAC Namebis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate
SMILESCC(C)OC(=O)/C(=N\O)C(C)C.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)O/N=C(\C(=O)OC(C)C)C(C)C)cc1.O=C=O.O=C=O
InChIInChI=1S/C15H21NO5S.C8H15NO3.C7H7ClO2S.2CO2/c1-10(2)14(15(17)20-11(3)4)16-21-22(18,19)13-8-6-12(5)7-9-13;1-5(2)7(9-11)8(10)12-6(3)4;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1-3/h6-11H,1-5H3;5-6,11H,1-4H3;2-5H,1H3;;/b16-14-;9-7-;;;
InChIKeyKPZOGOORLMVOJA-PCFJYMHMSA-N
XLogP4.84
TPSA243.34 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.28
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate
CID 172944991
propan-2-yl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyloxyiminobutanoate
CID 174116849
magnesium;benzene;bis(carbon dioxide);propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate;propan-2-yl 3-methyl-2-(N-phenylanilino)butanoate;bromide
CID 172964671
hydroxylamine;4-methylbenzenesulfonyl chloride;1-pyridin-3-ylethanone;[(E)-1-pyridin-3-ylethylideneamino] 4-methylbenzenesulfonate;(NE)-N-(1-pyridin-3-ylethylidene)hydroxylamine;hydrochloride
CID 172957179
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate
CID 13000735
fluoromethane;4-methylbenzenesulfonyl chloride
CID 91127409
[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
CID 12553622
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
methane;4-methylbenzenesulfonyl chloride;methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxybutanoate;methyl 3-hydroxy-2,2-dimethylbutanoate
CID 160658869
[1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate
CID 72519095
ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate
CID 177447347
methyl 4-chlorosulfonylbenzenesulfonate
CID 87295190

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate?
The IUPAC name of bis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate (CID 172955926) is bis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate.
What is the SMILES notation for bis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate?
The canonical SMILES for bis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate is CC(C)OC(=O)/C(=N\O)C(C)C.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)O/N=C(\C(=O)OC(C)C)C(C)C)cc1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate?
The InChIKey is KPZOGOORLMVOJA-PCFJYMHMSA-N. The full InChI is InChI=1S/C15H21NO5S.C8H15NO3.C7H7ClO2S.2CO2/c1-10(2)14(15(17)20-11(3)4)16-21-22(18,19)13-8-6-12(5)7-9-13;1-5(2)7(9-11)8(10)12-6(3)4;1-6-2-4-7(5-3-6)11(8,9)10;2*2-1-3/h6-11H,1-5H3;5-6,11H,1-4H3;2-5H,1H3;;/b16-14-;9-7-;;;.
What are the key properties of bis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate?
bis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate has a molecular weight of 779.28 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);4-methylbenzenesulfonyl chloride;propan-2-yl (2Z)-2-hydroxyimino-3-methylbutanoate;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate is sourced from PubChem (CID 172955926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).