2-[N-(4-chloro-2-methylphenyl)methanesulfonamido]acetic acid

• ChemBase ID: 14300
• Molecular Formular: C10H12ClNO4S
• Molecular Mass: 277.72458
• Monoisotopic Mass: 277.01755655
• SMILES: c1(N(CC(=O)O)S(=O)(=O)C)c(cc(cc1)Cl)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)C)c1ccc(cc1C)Cl
• InChI: InChI=1S/C10H12ClNO4S/c1-7-5-8(11)3-4-9(7)12(6-10(13)14)17(2,15)16/h3-5H,6H2,1-2H3,(H,13,14)
• InChIKey: YMBUFXGHJNICCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(4-chloro-2-methylphenyl)methanesulfonamido]acetic acid
• IUPAC Traditional name: [N-(4-chloro-2-methylphenyl)methanesulfonamido]acetic acid
• Synonyms: [(4-Chloro-2-methyl-phenyl)-methanesulfonyl-amino]-acetic acid

Database IDs

• MDL Number: MFCD02220335
• PubChem SID: 160977607
• PubChem CID: 846683

CALCULATED PROPERTIES

• Acid pKa: 3.2904582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0263959
• LogD (pH = 7.4): -2.2625937
• Log P: 1.1655104
• Molar Refractivity: 63.5685 cm^3
• Polarizability: 25.449492 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