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

• ChemBase ID: 230834
• Molecular Formular: C9H10BrNO5S
• Molecular Mass: 324.1484
• Monoisotopic Mass: 322.94630543
• SMILES: S(=O)(=O)(NC(C(=O)O)CO)c1ccc(cc1)Br
• Canonical SMILES: OCC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H10BrNO5S/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: ZNIKCDQUKAIUGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzenesulfonamido)-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-(4-bromobenzenesulfonamido)-3-hydroxypropanoic acid
• Synonyms: 2-(4-Bromo-benzenesulfonylamino)-3-hydroxy-propionic acid

Database IDs

• MDL Number: MFCD02932429
• PubChem SID: 164286744
• PubChem CID: 5014629

CALCULATED PROPERTIES

• Acid pKa: 2.256798
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.490868
• LogD (pH = 7.4): -2.9498563
• Log P: 0.57154286
• Molar Refractivity: 62.8576 cm^3
• Polarizability: 25.44603 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.189

Product Information

• Purity: 95%