2-chloro-5-methanesulfonamidobenzoic acid

• ChemBase ID: 124187
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(Nc1cc(C(=O)O)c(cc1)Cl)C
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)NS(=O)(=O)C
• InChI: InChI=1S/C8H8ClNO4S/c1-15(13,14)10-5-2-3-7(9)6(4-5)8(11)12/h2-4,10H,1H3,(H,11,12)
• InChIKey: KUZKZRZCKQMYNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methanesulfonamidobenzoic acid
• IUPAC Traditional name: 2-chloro-5-methanesulfonamidobenzoic acid
• Synonyms: 2-chloro-5-(methylsulfonamido)benzoic acid

Database IDs

• PubChem SID: 162218540
• PubChem CID: 49651988

CALCULATED PROPERTIES

• Acid pKa: 2.9479036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9018091
• LogD (pH = 7.4): -2.8741808
• Log P: 0.60801256
• Molar Refractivity: 54.8022 cm^3
• Polarizability: 21.885777 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true