[(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate

C16H24O4S — CID 88597348

IUPAC[(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate
SMILESCCCC[C@H](OS(=O)(=O)c1ccc(C)cc1)C(C)CC=O
InChIInChI=1S/C16H24O4S/c1-4-5-6-16(14(3)11-12-17)20-21(18,19)15-9-7-13(2)8-10-15/h7-10,12,14,16H,4-6,11H2,1-3H3/t14?,16-/m0/s1
InChIKeyXKWQUMXZVGMXAT-WMCAAGNKSA-N
MW312.43 g/mol
LogP3.48
Rot. Bonds9

About [(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate

[(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate (PubChem CID 88597348) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is [(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate
PubChem CID88597348
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name[(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate
SMILESCCCC[C@H](OS(=O)(=O)c1ccc(C)cc1)C(C)CC=O
InChIInChI=1S/C16H24O4S/c1-4-5-6-16(14(3)11-12-17)20-21(18,19)15-9-7-13(2)8-10-15/h7-10,12,14,16H,4-6,11H2,1-3H3/t14?,16-/m0/s1
InChIKeyXKWQUMXZVGMXAT-WMCAAGNKSA-N
XLogP3.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
CID 134880951
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
1-phenylnona-1,2-dien-5-yl 4-methylbenzenesulfonate
CID 10948667

Frequently Asked Questions

What is the IUPAC name of [(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate (CID 88597348) is [(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate is CCCC[C@H](OS(=O)(=O)c1ccc(C)cc1)C(C)CC=O.
What is the InChIKey of [(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is XKWQUMXZVGMXAT-WMCAAGNKSA-N. The full InChI is InChI=1S/C16H24O4S/c1-4-5-6-16(14(3)11-12-17)20-21(18,19)15-9-7-13(2)8-10-15/h7-10,12,14,16H,4-6,11H2,1-3H3/t14?,16-/m0/s1.
What are the key properties of [(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate?
[(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 312.43 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3-methyl-1-oxooctan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88597348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).