2-[N-(4-chlorophenyl)methanesulfonamido]acetic acid

• ChemBase ID: 14299
• Molecular Formular: C9H10ClNO4S
• Molecular Mass: 263.698
• Monoisotopic Mass: 263.00190649
• SMILES: N(c1ccc(cc1)Cl)(CC(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H10ClNO4S/c1-16(14,15)11(6-9(12)13)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: SIKVXDUHKCTFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(4-chlorophenyl)methanesulfonamido]acetic acid
• IUPAC Traditional name: [N-(4-chlorophenyl)methanesulfonamido]acetic acid
• Synonyms: 2-(N-(4-chlorophenyl)methylsulfonamido)acetic acid; N-(4-Chlorophenyl)-N-(methylsulfonyl)glycine

Database IDs

• MDL Number: MFCD02218010
• PubChem SID: 160977606
• PubChem CID: 846661

CALCULATED PROPERTIES

• Acid pKa: 3.1348612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6861459
• LogD (pH = 7.4): -2.8041265
• Log P: 0.65208906
• Molar Refractivity: 58.5273 cm^3
• Polarizability: 23.703466 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false