2,4-dibromo-5-(chlorosulfonyl)benzoic acid

• ChemBase ID: 246347
• Molecular Formular: C7H3Br2ClO4S
• Molecular Mass: 378.42232
• Monoisotopic Mass: 375.78073126
• SMILES: S(=O)(=O)(c1cc(c(cc1Br)Br)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(c(cc1Br)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3Br2ClO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
• InChIKey: LQYPWHNQYGXWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-5-(chlorosulfonyl)benzoic acid
• IUPAC Traditional name: 2,4-dibromo-5-(chlorosulfonyl)benzoic acid
• Synonyms: 2,4-dibromo-5-(chlorosulfonyl)benzoic acid

Database IDs

• PubChem SID: 164302257
• PubChem CID: 71757965

CALCULATED PROPERTIES

• Acid pKa: 2.8738534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5385914
• LogD (pH = 7.4): -0.37314788
• Log P: 3.114637
• Molar Refractivity: 62.754 cm^3
• Polarizability: 25.136229 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.121

Product Information

• Purity: 95%