2-(3,4-dichlorobenzenesulfonamido)acetic acid

• ChemBase ID: 232000
• Molecular Formular: C8H7Cl2NO4S
• Molecular Mass: 284.11648
• Monoisotopic Mass: 282.94728407
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)Cl)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H7Cl2NO4S/c9-6-2-1-5(3-7(6)10)16(14,15)11-4-8(12)13/h1-3,11H,4H2,(H,12,13)
• InChIKey: APIPQJHUNCPKSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 3,4-dichlorobenzenesulfonamidoacetic acid
• Synonyms: (3,4-Dichloro-benzenesulfonylamino)-acetic acid

Database IDs

• MDL Number: MFCD03987198
• PubChem SID: 164287910
• PubChem CID: 504252

CALCULATED PROPERTIES

• Acid pKa: 2.5697765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3443587
• LogD (pH = 7.4): -2.0291681
• Log P: 1.4890254
• Molar Refractivity: 58.8068 cm^3
• Polarizability: 23.880865 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.403

Product Information

• Purity: 95%