2-(4-bromobenzenesulfonamido)-4-methylpentanoic acid

• ChemBase ID: 39647
• Molecular Formular: C12H16BrNO4S
• Molecular Mass: 350.22874
• Monoisotopic Mass: 348.998341
• SMILES: S(=O)(=O)(NC(C(=O)O)CC(C)C)c1ccc(cc1)Br
• Canonical SMILES: CC(CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C12H16BrNO4S/c1-8(2)7-11(12(15)16)14-19(17,18)10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
• InChIKey: IBPKNKAQMAGNSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68305-78-2
• MDL Number: MFCD00172816
• PubChem SID: 161002954
• PubChem CID: 2765091

CALCULATED PROPERTIES

• Acid pKa: 2.666427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11801947
• LogD (pH = 7.4): -0.632914
• Log P: 2.872563
• Molar Refractivity: 74.9875 cm^3
• Polarizability: 30.132765 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%