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

• ChemBase ID: 230866
• Molecular Formular: C10H12ClNO5S
• Molecular Mass: 293.72398
• Monoisotopic Mass: 293.01247117
• SMILES: S(=O)(=O)(NC(C(=O)O)C(O)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccc(cc1)Cl)O
• InChI: InChI=1S/C10H12ClNO5S/c1-6(13)9(10(14)15)12-18(16,17)8-4-2-7(11)3-5-8/h2-6,9,12-13H,1H3,(H,14,15)
• InChIKey: PQRYZRJKXCNTKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonamido)-3-hydroxybutanoic acid
• IUPAC Traditional name: 2-(4-chlorobenzenesulfonamido)-3-hydroxybutanoic acid
• Synonyms: 2-(4-Chloro-benzenesulfonylamino)-3-hydroxy-butyric acid

Database IDs

• MDL Number: MFCD03948303
• PubChem SID: 164286776
• PubChem CID: 3792465

CALCULATED PROPERTIES

• Acid pKa: 2.869342
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7566621
• LogD (pH = 7.4): -2.6671104
• Log P: 0.8234099
• Molar Refractivity: 64.4584 cm^3
• Polarizability: 26.198587 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.348

Product Information

• Purity: 95%