carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate

C16H21NO7S — CID 172944991

IUPACcarbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate
SMILESCc1ccc(S(=O)(=O)O/N=C(\C(=O)OC(C)C)C(C)C)cc1.O=C=O
InChIInChI=1S/C15H21NO5S.CO2/c1-10(2)14(15(17)20-11(3)4)16-21-22(18,19)13-8-6-12(5)7-9-13;2-1-3/h6-11H,1-5H3;/b16-14-;
InChIKeyGUZNPBVBMJOHNY-ULQCMBKMSA-N
MW371.41 g/mol
LogP2.08
Rot. Bonds6

About carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate

carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate (PubChem CID 172944991) has the molecular formula C16H21NO7S and a molecular weight of 371.41 g/mol. Its IUPAC name is carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate.

Molecular Properties

Compound Namecarbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate
PubChem CID172944991
Molecular FormulaC16H21NO7S
Molecular Weight371.41 g/mol
Exact Mass371.10
IUPAC Namecarbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate
SMILESCc1ccc(S(=O)(=O)O/N=C(\C(=O)OC(C)C)C(C)C)cc1.O=C=O
InChIInChI=1S/C15H21NO5S.CO2/c1-10(2)14(15(17)20-11(3)4)16-21-22(18,19)13-8-6-12(5)7-9-13;2-1-3/h6-11H,1-5H3;/b16-14-;
InChIKeyGUZNPBVBMJOHNY-ULQCMBKMSA-N
XLogP2.08
TPSA116.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-methylbenzenesulfonate
CID 13000735
[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
CID 12553622
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
[1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate
CID 72519095
ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate
CID 177447347
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
CID 159199242

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate?
The IUPAC name of carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate (CID 172944991) is carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate.
What is the SMILES notation for carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate?
The canonical SMILES for carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate is Cc1ccc(S(=O)(=O)O/N=C(\C(=O)OC(C)C)C(C)C)cc1.O=C=O.
What is the InChIKey of carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate?
The InChIKey is GUZNPBVBMJOHNY-ULQCMBKMSA-N. The full InChI is InChI=1S/C15H21NO5S.CO2/c1-10(2)14(15(17)20-11(3)4)16-21-22(18,19)13-8-6-12(5)7-9-13;2-1-3/h6-11H,1-5H3;/b16-14-;.
What are the key properties of carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate?
carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate has a molecular weight of 371.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;propan-2-yl (2Z)-3-methyl-2-(4-methylphenyl)sulfonyloxyiminobutanoate is sourced from PubChem (CID 172944991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).