2-[N-(3-methoxyphenyl)methanesulfonamido]acetic acid

• ChemBase ID: 123924
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: S(=O)(=O)(N(CC(=O)O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)N(S(=O)(=O)C)CC(=O)O
• InChI: InChI=1S/C10H13NO5S/c1-16-9-5-3-4-8(6-9)11(7-10(12)13)17(2,14)15/h3-6H,7H2,1-2H3,(H,12,13)
• InChIKey: RPYAHQJFNFMBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(3-methoxyphenyl)methanesulfonamido]acetic acid
• IUPAC Traditional name: [N-(3-methoxyphenyl)methanesulfonamido]acetic acid
• Synonyms: 2-(N-(3-methoxyphenyl)methylsulfonamido)acetic acid

Database IDs

• PubChem SID: 162218277
• PubChem CID: 1203946

CALCULATED PROPERTIES

• LogD (pH = 7.4): -3.5543373
• Log P: -0.1096269
• Molar Refractivity: 60.1857 cm^3
• Polarizability: 24.31695 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.204148
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3830225