2-methylsulfonyl-3-phenylbenzoic acid

C14H12O4S — CID 70699499

IUPAC2-methylsulfonyl-3-phenylbenzoic acid
SMILESCS(=O)(=O)c1c(C(=O)O)cccc1-c1ccccc1
InChIInChI=1S/C14H12O4S/c1-19(17,18)13-11(10-6-3-2-4-7-10)8-5-9-12(13)14(15)16/h2-9H,1H3,(H,15,16)
InChIKeyFXSHDTGXXWUMJU-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.46
Rot. Bonds3

About 2-methylsulfonyl-3-phenylbenzoic acid

2-methylsulfonyl-3-phenylbenzoic acid (PubChem CID 70699499) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-methylsulfonyl-3-phenylbenzoic acid.

Molecular Properties

Compound Name2-methylsulfonyl-3-phenylbenzoic acid
PubChem CID70699499
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name2-methylsulfonyl-3-phenylbenzoic acid
SMILESCS(=O)(=O)c1c(C(=O)O)cccc1-c1ccccc1
InChIInChI=1S/C14H12O4S/c1-19(17,18)13-11(10-6-3-2-4-7-10)8-5-9-12(13)14(15)16/h2-9H,1H3,(H,15,16)
InChIKeyFXSHDTGXXWUMJU-UHFFFAOYSA-N
XLogP2.46
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methylsulfonyl-3-phenylbenzoic 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-(2-phenylphenyl)phenyl]benzoic acid
CID 141238749
acetylene;2-phenylbenzoic acid
CID 67726329
3-phenylphthalic acid;dihydrobromide
CID 67683459
2-hydroxy-3-phenylbenzoic acid;hydrate
CID 141168272
3-phenyl-2-sulfamoylbenzamide;hydrochloride
CID 141093499
benzoic acid;ethane;bis(2-phenylbenzoic acid)
CID 158851382
2-hydroxy-3-(2-phenylphenyl)benzoic acid
CID 67822406
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
3-phenyl-2-sulfanylcarbonylbenzoic acid
CID 88677221
bis[2-methyl-3-(4-phenylphenyl)phenyl]methanone
CID 151132531
2-methyl-6-phenylbenzenesulfonic acid
CID 23031918
2-methyl-3-methylsulfonyl-5-phenylbenzoic acid
CID 174609936

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-3-phenylbenzoic acid?
The IUPAC name of 2-methylsulfonyl-3-phenylbenzoic acid (CID 70699499) is 2-methylsulfonyl-3-phenylbenzoic acid.
What is the SMILES notation for 2-methylsulfonyl-3-phenylbenzoic acid?
The canonical SMILES for 2-methylsulfonyl-3-phenylbenzoic acid is CS(=O)(=O)c1c(C(=O)O)cccc1-c1ccccc1.
What is the InChIKey of 2-methylsulfonyl-3-phenylbenzoic acid?
The InChIKey is FXSHDTGXXWUMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-19(17,18)13-11(10-6-3-2-4-7-10)8-5-9-12(13)14(15)16/h2-9H,1H3,(H,15,16).
What are the key properties of 2-methylsulfonyl-3-phenylbenzoic acid?
2-methylsulfonyl-3-phenylbenzoic acid has a molecular weight of 276.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-3-phenylbenzoic acid is sourced from PubChem (CID 70699499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).