3-bromo-4-(chlorosulfonyl)benzoic acid

• ChemBase ID: 283418
• Molecular Formular: C7H4BrClO4S
• Molecular Mass: 299.52626
• Monoisotopic Mass: 297.87021929
• SMILES: S(=O)(=O)(c1c(cc(C(=O)O)cc1)Br)Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4BrClO4S/c8-5-3-4(7(10)11)1-2-6(5)14(9,12)13/h1-3H,(H,10,11)
• InChIKey: GPWHRNMCQJYAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(chlorosulfonyl)benzoic acid
• IUPAC Traditional name: 3-bromo-4-(chlorosulfonyl)benzoic acid
• Synonyms: 3-bromo-4-(chlorosulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD20502007
• PubChem SID: 180668949
• PubChem CID: 54595770

CALCULATED PROPERTIES

• Acid pKa: 3.3295772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19113365
• LogD (pH = 7.4): -1.073782
• Log P: 2.3458843
• Molar Refractivity: 55.1312 cm^3
• Polarizability: 21.960949 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.874

Product Information

• Purity: 95%