2-(4-chlorobenzenesulfonamido)acetic acid

• ChemBase ID: 40234
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(NCC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H8ClNO4S/c9-6-1-3-7(4-2-6)15(13,14)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
• InChIKey: LOZHABFZMAUWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 4-chlorobenzenesulfonamidoacetic acid
• Synonyms: 2-{[(4-Chlorophenyl)sulfonyl]amino}acetic acid; (4-Chloro-benzenesulfonylamino)-acetic acid

Database IDs

• CAS Number: 13029-72-6
• MDL Number: MFCD01104937
• PubChem SID: 162044997
• PubChem CID: 737466

CALCULATED PROPERTIES

• Acid pKa: 2.6999671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8415179
• LogD (pH = 7.4): -2.6183484
• Log P: 0.8849806
• Molar Refractivity: 54.002 cm^3
• Polarizability: 21.876293 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C; 180 - 182 °C; 180-182°C
• Partition Coefficient: 1.098
• Hydrophobicity(logP): 1.704

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 92%; 95%