4-(4-bromobenzenesulfonyl)butanoic acid

• ChemBase ID: 272086
• Molecular Formular: C10H11BrO4S
• Molecular Mass: 307.16094
• Monoisotopic Mass: 305.95614183
• SMILES: S(=O)(=O)(c1ccc(cc1)Br)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO4S/c11-8-3-5-9(6-4-8)16(14,15)7-1-2-10(12)13/h3-6H,1-2,7H2,(H,12,13)
• InChIKey: NXYDVIQFLBLHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromobenzenesulfonyl)butanoic acid
• IUPAC Traditional name: 4-(4-bromobenzenesulfonyl)butanoic acid
• Synonyms: 4-[(4-bromobenzene)sulfonyl]butanoic acid

Database IDs

• MDL Number: MFCD10024476
• PubChem SID: 164327996
• PubChem CID: 28753486

CALCULATED PROPERTIES

• Acid pKa: 2.868762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8424033
• LogD (pH = 7.4): -1.7500949
• Log P: 1.7381535
• Molar Refractivity: 63.1404 cm^3
• Polarizability: 25.350414 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.779

Product Information

• Purity: 95%