2-(2-methanesulfonyl-1H-1,3-benzodiazol-1-yl)acetic acid

• ChemBase ID: 28163
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)Cn1c2ccccc2nc1S(=O)(=O)C
• InChI: InChI=1S/C10H10N2O4S/c1-17(15,16)10-11-7-4-2-3-5-8(7)12(10)6-9(13)14/h2-5H,6H2,1H3,(H,13,14)
• InChIKey: AOAPRGVLEXTFLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methanesulfonyl-1H-1,3-benzodiazol-1-yl)acetic acid
• IUPAC Traditional name: (2-methanesulfonyl-1,3-benzodiazol-1-yl)acetic acid
• Synonyms: [2-(Methylsulfonyl)-1H-benzimidazol-1-yl]-acetic acid

Database IDs

• MDL Number: MFCD06755483
• PubChem SID: 160991470
• PubChem CID: 2772805

CALCULATED PROPERTIES

• Acid pKa: 3.3679519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6324791
• LogD (pH = 7.4): -2.925077
• Log P: 0.48572192
• Molar Refractivity: 59.4267 cm^3
• Polarizability: 24.890898 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false