2-(4-bromobenzenesulfonamido)propanoic acid

• ChemBase ID: 39627
• Molecular Formular: C9H10BrNO4S
• Molecular Mass: 308.149
• Monoisotopic Mass: 306.95139081
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1ccc(cc1)Br
• Canonical SMILES: CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H10BrNO4S/c1-6(9(12)13)11-16(14,15)8-4-2-7(10)3-5-8/h2-6,11H,1H3,(H,12,13)
• InChIKey: JRXYHNYHRSZPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 2-(4-bromobenzenesulfonamido)propanoic acid
• Synonyms: 2-{[(4-Bromophenyl)sulfonyl]amino}propanoic acid

Database IDs

• CAS Number: 250714-65-9
• MDL Number: MFCD00664349
• PubChem SID: 161002934
• PubChem CID: 2765047

CALCULATED PROPERTIES

• Acid pKa: 2.3227139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.39945
• LogD (pH = 7.4): -1.9012148
• Log P: 1.6184528
• Molar Refractivity: 61.3139 cm^3
• Polarizability: 24.72393 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 162 °C; 161-162°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%