2-(4-chlorobenzenesulfonamido)-3-hydroxypropanoic acid

• ChemBase ID: 236903
• Molecular Formular: C9H10ClNO5S
• Molecular Mass: 279.6974
• Monoisotopic Mass: 278.99682111
• SMILES: S(=O)(=O)(NC(C(=O)O)CO)c1ccc(cc1)Cl
• Canonical SMILES: OCC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H10ClNO5S/c10-6-1-3-7(4-2-6)17(15,16)11-8(5-12)9(13)14/h1-4,8,11-12H,5H2,(H,13,14)
• InChIKey: IURIKCONOHHESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonamido)-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-(4-chlorobenzenesulfonamido)-3-hydroxypropanoic acid
• Synonyms: 2-[(4-chlorobenzene)sulfonamido]-3-hydroxypropanoic acid

Database IDs

• MDL Number: MFCD02230141
• PubChem SID: 164292813
• PubChem CID: 4229170

CALCULATED PROPERTIES

• Acid pKa: 2.7426896
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2834551
• LogD (pH = 7.4): -3.0937562
• Log P: 0.4068349
• Molar Refractivity: 60.0396 cm^3
• Polarizability: 24.387596 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.819

Product Information

• Purity: 95%