4-bromo-3-(chlorosulfonyl)benzoic acid

• ChemBase ID: 229327
• Molecular Formular: C7H4BrClO4S
• Molecular Mass: 299.52626
• Monoisotopic Mass: 297.87021929
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Br)Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C7H4BrClO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)
• InChIKey: MDITWYHGSGANSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50803-23-1
• MDL Number: MFCD00625719
• PubChem SID: 164285237
• PubChem CID: 3737373

CALCULATED PROPERTIES

• Acid pKa: 3.7030156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5499909
• LogD (pH = 7.4): -0.95837164
• Log P: 2.3458843
• Molar Refractivity: 55.1312 cm^3
• Polarizability: 21.96012 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.874

Product Information

• Purity: 95%