2-(N-methylmethanesulfonamido)benzoic acid

• ChemBase ID: 253220
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(N(c1c(C(=O)O)cccc1)C)C
• Canonical SMILES: OC(=O)c1ccccc1N(S(=O)(=O)C)C
• InChI: InChI=1S/C9H11NO4S/c1-10(15(2,13)14)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)
• InChIKey: OXAJWSLXTCIFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methylmethanesulfonamido)benzoic acid
• IUPAC Traditional name: 2-(N-methylmethanesulfonamido)benzoic acid
• Synonyms: 2-[methyl(methylsulfonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00590216
• PubChem SID: 164309130
• PubChem CID: 655752

CALCULATED PROPERTIES

• Acid pKa: 3.5101118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7543072
• LogD (pH = 7.4): -3.144697
• Log P: 0.22764397
• Molar Refractivity: 54.8941 cm^3
• Polarizability: 21.735746 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -0.165

Product Information

• Purity: 95%