2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid

C15H12O6S — CID 174672020

IUPAC2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H12O6S/c16-14(17)11-7-4-8-12(15(18)19)13(11)9-22(20,21)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKeyBWUVLFGTCMPWLQ-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.06
Rot. Bonds5

About 2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid

2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid (PubChem CID 174672020) has the molecular formula C15H12O6S and a molecular weight of 320.32 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid
PubChem CID174672020
Molecular FormulaC15H12O6S
Molecular Weight320.32 g/mol
Exact Mass320.04
IUPAC Name2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H12O6S/c16-14(17)11-7-4-8-12(15(18)19)13(11)9-22(20,21)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKeyBWUVLFGTCMPWLQ-UHFFFAOYSA-N
XLogP2.06
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic 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-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid
CID 67107847
2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride
CID 67107846
benzenesulfonic acid;phthalic acid
CID 175224750
2-(prop-2-enylsulfonylmethyl)benzene-1,3-dicarboxylic acid
CID 174250456
4-(benzenesulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974062
methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate
CID 1473503
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
dilithium;hydride;phthalic acid
CID 173011412
2-benzylsulfonylbenzoic acid
CID 561426
2-(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
CID 19913521
methanediol;phthalic acid
CID 70525231
CID 66717184
CID 66717184

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid (CID 174672020) is 2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cccc(C(=O)O)c1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is BWUVLFGTCMPWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O6S/c16-14(17)11-7-4-8-12(15(18)19)13(11)9-22(20,21)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)(H,18,19).
What are the key properties of 2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid?
2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 320.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174672020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).