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

• ChemBase ID: 244095
• Molecular Formular: C9H10ClNO4S
• Molecular Mass: 263.698
• Monoisotopic Mass: 263.00190649
• SMILES: S(=O)(=O)(N(CC(=O)O)c1cc(Cl)ccc1)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)C)c1cccc(c1)Cl
• InChI: InChI=1S/C9H10ClNO4S/c1-16(14,15)11(6-9(12)13)8-4-2-3-7(10)5-8/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: XBNWUTUHUALYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(3-chlorophenyl)methanesulfonamido]acetic acid
• IUPAC Traditional name: [N-(3-chlorophenyl)methanesulfonamido]acetic acid
• Synonyms: [(3-chlorophenyl)(methylsulfonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD03991408
• PubChem SID: 164300005
• PubChem CID: 875864

CALCULATED PROPERTIES

• Acid pKa: 3.1364017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6847106
• LogD (pH = 7.4): -2.803887
• Log P: 0.65208906
• Molar Refractivity: 58.5273 cm^3
• Polarizability: 23.711628 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.945

Product Information

• Purity: 95%