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

• ChemBase ID: 285850
• Molecular Formular: C7H3Br2ClO4S
• Molecular Mass: 378.42232
• Monoisotopic Mass: 375.78073126
• SMILES: S(=O)(=O)(c1c(cc(C(=O)O)cc1Br)Br)Cl
• Canonical SMILES: OC(=O)c1cc(Br)c(c(c1)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3Br2ClO4S/c8-4-1-3(7(11)12)2-5(9)6(4)15(10,13)14/h1-2H,(H,11,12)
• InChIKey: XPOWETFFUGRMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-4-(chlorosulfonyl)benzoic acid
• IUPAC Traditional name: 3,5-dibromo-4-(chlorosulfonyl)benzoic acid
• Synonyms: 3,5-dibromo-4-(chlorosulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD21602649
• PubChem SID: 180671381
• PubChem CID: 73994769

CALCULATED PROPERTIES

• Acid pKa: 3.1998353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83718926
• LogD (pH = 7.4): -0.33083493
• Log P: 3.114637
• Molar Refractivity: 62.754 cm^3
• Polarizability: 25.1393 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.771

Product Information

• Purity: 95%