4-(3,5-dibromo-4-hydroxybenzenesulfonyl)benzoic acid

• ChemBase ID: 80136
• Molecular Formular: C13H8Br2O5S
• Molecular Mass: 436.07262
• Monoisotopic Mass: 433.84591836
• SMILES: S(=O)(=O)(c1cc(c(c(c1)Br)O)Br)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)c1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C13H8Br2O5S/c14-10-5-9(6-11(15)12(10)16)21(19,20)8-3-1-7(2-4-8)13(17)18/h1-6,16H,(H,17,18)
• InChIKey: PWOOQGJCRRKDBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dibromo-4-hydroxybenzenesulfonyl)benzoic acid
• IUPAC Traditional name: 4-(3,5-dibromo-4-hydroxybenzenesulfonyl)benzoic acid
• Synonyms: 4-[(3,5-dibromo-4-hydroxyphenyl)sulphonyl]benzoic acid

Database IDs

• MDL Number: MFCD00498533
• PubChem SID: 162067256
• PubChem CID: 2775844

CALCULATED PROPERTIES

• Acid pKa: 3.532165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2993103
• LogD (pH = 7.4): -1.4023724
• Log P: 3.8196032
• Molar Refractivity: 84.0729 cm^3
• Polarizability: 33.331013 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true