3-(4-methylphenyl)sulfonylbutanoic acid

C11H14O4S — CID 15758469

IUPAC3-(4-methylphenyl)sulfonylbutanoic acid
SMILESCc1ccc(S(=O)(=O)C(C)CC(=O)O)cc1
InChIInChI=1S/C11H14O4S/c1-8-3-5-10(6-4-8)16(14,15)9(2)7-11(12)13/h3-6,9H,7H2,1-2H3,(H,12,13)
InChIKeyBWKPKKWDCXHCNV-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.63
Rot. Bonds4

About 3-(4-methylphenyl)sulfonylbutanoic acid

3-(4-methylphenyl)sulfonylbutanoic acid (PubChem CID 15758469) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonylbutanoic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonylbutanoic acid
PubChem CID15758469
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-(4-methylphenyl)sulfonylbutanoic acid
SMILESCc1ccc(S(=O)(=O)C(C)CC(=O)O)cc1
InChIInChI=1S/C11H14O4S/c1-8-3-5-10(6-4-8)16(14,15)9(2)7-11(12)13/h3-6,9H,7H2,1-2H3,(H,12,13)
InChIKeyBWKPKKWDCXHCNV-UHFFFAOYSA-N
XLogP1.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-methylphenyl)sulfonylbutanoic acid 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

ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid
CID 13382425
methyl (E)-6-(4-methylphenyl)sulfonyl-4-oxohept-2-enoate
CID 10566921
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
1-[(2R)-heptan-2-yl]sulfonyl-4-methylbenzene
CID 132821411
4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid
CID 11953713
2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid
CID 19609073
1-methyl-4-(1-nitroethylsulfonyl)benzene
CID 12512634
N-ethyl-4-(4-methylphenyl)sulfonylpentan-2-amine
CID 64703972
methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate
CID 63237942
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
(E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate
CID 169431815

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonylbutanoic acid?
The IUPAC name of 3-(4-methylphenyl)sulfonylbutanoic acid (CID 15758469) is 3-(4-methylphenyl)sulfonylbutanoic acid.
What is the SMILES notation for 3-(4-methylphenyl)sulfonylbutanoic acid?
The canonical SMILES for 3-(4-methylphenyl)sulfonylbutanoic acid is Cc1ccc(S(=O)(=O)C(C)CC(=O)O)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonylbutanoic acid?
The InChIKey is BWKPKKWDCXHCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-8-3-5-10(6-4-8)16(14,15)9(2)7-11(12)13/h3-6,9H,7H2,1-2H3,(H,12,13).
What are the key properties of 3-(4-methylphenyl)sulfonylbutanoic acid?
3-(4-methylphenyl)sulfonylbutanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonylbutanoic acid is sourced from PubChem (CID 15758469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).