2-[2-(methanesulfonylmethyl)-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 251903
• Molecular Formular: C11H12N2O4S
• Molecular Mass: 268.28898
• Monoisotopic Mass: 268.05177787
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)CS(=O)(=O)C
• Canonical SMILES: OC(=O)Cn1c(nc2c1cccc2)CS(=O)(=O)C
• InChI: InChI=1S/C11H12N2O4S/c1-18(16,17)7-10-12-8-4-2-3-5-9(8)13(10)6-11(14)15/h2-5H,6-7H2,1H3,(H,14,15)
• InChIKey: IRINSPQIWSZSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methanesulfonylmethyl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [2-(methanesulfonylmethyl)-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: {2-[(methylsulfonyl)methyl]-1H-benzimidazol-1-yl}acetic acid

Database IDs

• MDL Number: MFCD07838411
• PubChem SID: 164307813
• PubChem CID: 7063916

CALCULATED PROPERTIES

• Acid pKa: 3.4412642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9319746
• LogD (pH = 7.4): -3.363378
• Log P: -1.2954679
• Molar Refractivity: 64.1154 cm^3
• Polarizability: 26.730377 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -0.909

Product Information

• Purity: 95%