4-methylsulfonyl-2-phenylbutanoic acid

C11H14O4S — CID 65429649

IUPAC4-methylsulfonyl-2-phenylbutanoic acid
SMILESCS(=O)(=O)CCC(C(=O)O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-16(14,15)8-7-10(11(12)13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,12,13)
InChIKeyRHLXNSFBBLTCTN-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.29
Rot. Bonds5

About 4-methylsulfonyl-2-phenylbutanoic acid

4-methylsulfonyl-2-phenylbutanoic acid (PubChem CID 65429649) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-methylsulfonyl-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-phenylbutanoic acid
PubChem CID65429649
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name4-methylsulfonyl-2-phenylbutanoic acid
SMILESCS(=O)(=O)CCC(C(=O)O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-16(14,15)8-7-10(11(12)13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,12,13)
InChIKeyRHLXNSFBBLTCTN-UHFFFAOYSA-N
XLogP1.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methylsulfonyl-2-phenylbutanoic 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

2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid
CID 79438904
7-methyl-2-phenyloctanoic acid
CID 83162771
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
3-(2-methoxyethylsulfonyl)-2-phenylpropanoic acid
CID 64558648
5-hydroxy-2-phenylpentanoic acid
CID 79006638
2-phenyl-3-propan-2-ylsulfonylpropanoic acid
CID 64560377
4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
CID 79436746
2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid
CID 79434809
2-(2-methylsulfonylethylsulfinyl)-2-phenylacetic acid
CID 106677371
1-[4-(3-methylbutyl)piperidin-1-yl]-4-methylsulfonyl-2-phenylbutan-1-one
CID 155949246
sodium;4-amino-2-phenylbutanoic acid;hydride
CID 174638608
2-amino-N-(2,2-diphenylethyl)-4-methylsulfonylbutanamide
CID 119956068

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-phenylbutanoic acid?
The IUPAC name of 4-methylsulfonyl-2-phenylbutanoic acid (CID 65429649) is 4-methylsulfonyl-2-phenylbutanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-phenylbutanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-phenylbutanoic acid is CS(=O)(=O)CCC(C(=O)O)c1ccccc1.
What is the InChIKey of 4-methylsulfonyl-2-phenylbutanoic acid?
The InChIKey is RHLXNSFBBLTCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-16(14,15)8-7-10(11(12)13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,12,13).
What are the key properties of 4-methylsulfonyl-2-phenylbutanoic acid?
4-methylsulfonyl-2-phenylbutanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-phenylbutanoic acid is sourced from PubChem (CID 65429649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).