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

• ChemBase ID: 39631
• Molecular Formular: C11H14BrNO4S
• Molecular Mass: 336.20216
• Monoisotopic Mass: 334.98269093
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1ccc(cc1)Br
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C11H14BrNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-5-3-8(12)4-6-9/h3-7,10,13H,1-2H3,(H,14,15)
• InChIKey: OWOVDTSLIWUYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzenesulfonamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(4-bromobenzenesulfonamido)-3-methylbutanoic acid
• Synonyms: 2-{[(4-Bromophenyl)sulfonyl]amino}-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD00173008
• PubChem SID: 161002938
• PubChem CID: 2765053

CALCULATED PROPERTIES

• Acid pKa: 2.557331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33723986
• LogD (pH = 7.4): -1.0052441
• Log P: 2.505948
• Molar Refractivity: 70.3095 cm^3
• Polarizability: 28.325666 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183 °C; 181-183°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%