2-[N-(3-chloro-4-methylphenyl)methanesulfonamido]acetic acid

• ChemBase ID: 14302
• Molecular Formular: C10H12ClNO4S
• Molecular Mass: 277.72458
• Monoisotopic Mass: 277.01755655
• SMILES: N(c1cc(c(cc1)C)Cl)(CC(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)C)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C10H12ClNO4S/c1-7-3-4-8(5-9(7)11)12(6-10(13)14)17(2,15)16/h3-5H,6H2,1-2H3,(H,13,14)
• InChIKey: LZJVAMKMLYAEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(3-chloro-4-methylphenyl)methanesulfonamido]acetic acid
• IUPAC Traditional name: [N-(3-chloro-4-methylphenyl)methanesulfonamido]acetic acid
• Synonyms: N-(3-Chloro-4-methylphenyl)-N-(methylsulfonyl)glycine

Database IDs

• MDL Number: MFCD02220603
• PubChem SID: 160977609
• PubChem CID: 846643

CALCULATED PROPERTIES

• Acid pKa: 3.2889524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0278236
• LogD (pH = 7.4): -2.2629068
• Log P: 1.1655104
• Molar Refractivity: 63.5685 cm^3
• Polarizability: 25.45653 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