2-(N-methyl4-chlorobenzenesulfonamido)acetic acid

• ChemBase ID: 122539
• Molecular Formular: C9H10ClNO4S
• Molecular Mass: 263.698
• Monoisotopic Mass: 263.00190649
• SMILES: S(=O)(=O)(N(CC(=O)O)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C9H10ClNO4S/c1-11(6-9(12)13)16(14,15)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: BTJPZWSENGXSGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl4-chlorobenzenesulfonamido)acetic acid
• IUPAC Traditional name: (N-methyl4-chlorobenzenesulfonamido)acetic acid
• Synonyms: 2-(4-chloro-N-methylphenylsulfonamido)acetic acid; [(4-Chloro-benzenesulfonyl)-methyl-amino]-acetic acid

Database IDs

• CAS Number: 59724-83-3
• MDL Number: MFCD02813984
• PubChem SID: 162216892
• PubChem CID: 362744

CALCULATED PROPERTIES

• Acid pKa: 2.8475637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.490619
• LogD (pH = 7.4): -2.381469
• Log P: 1.1086566
• Molar Refractivity: 58.8987 cm^3
• Polarizability: 23.689352 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.96

Product Information

• Purity: 95%