4-(N-methylmethanesulfonamido)benzoic acid

• ChemBase ID: 28577
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(N(c1ccc(C(=O)O)cc1)C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)N(S(=O)(=O)C)C
• InChI: InChI=1S/C9H11NO4S/c1-10(15(2,13)14)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
• InChIKey: VFHSGKOERMMKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(N-methylmethanesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(N-methylmethanesulfonamido)benzoic acid
• Synonyms: 4-[Methyl(methylsulfonyl)amino]benzoic acid

Database IDs

• CAS Number: 200393-68-6
• MDL Number: MFCD00025055
• PubChem SID: 160991884
• PubChem CID: 1809372

CALCULATED PROPERTIES

• Acid pKa: 4.4858303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8253254
• LogD (pH = 7.4): -2.59276
• Log P: 0.22764397
• Molar Refractivity: 54.8941 cm^3
• Polarizability: 21.733648 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false