3-(1H-1,3-benzodiazol-2-ylmethanesulfonyl)propanoic acid

• ChemBase ID: 59996
• Molecular Formular: C11H12N2O4S
• Molecular Mass: 268.28898
• Monoisotopic Mass: 268.05177787
• SMILES: c1(nc2c([nH]1)cccc2)CS(=O)(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H12N2O4S/c14-11(15)5-6-18(16,17)7-10-12-8-3-1-2-4-9(8)13-10/h1-4H,5-7H2,(H,12,13)(H,14,15)
• InChIKey: MCFPIFKHHQATFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-ylmethanesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-ylmethanesulfonyl)propanoic acid
• Synonyms: 3-[(1H-Benzimidazol-2-ylmethyl)sulfonyl]-propanoic acid

Database IDs

• MDL Number: MFCD11108899
• PubChem SID: 162064759
• PubChem CID: 33748565

CALCULATED PROPERTIES

• Acid pKa: 3.6848488
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6492525
• LogD (pH = 7.4): -3.1305256
• Log P: -1.1424223
• Molar Refractivity: 63.8351 cm^3
• Polarizability: 26.731533 Å^3
• Polar Surface Area: 100.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false