2-bromo-4-(chlorosulfonyl)benzoic acid

• ChemBase ID: 285852
• Molecular Formular: C7H4BrClO4S
• Molecular Mass: 299.52626
• Monoisotopic Mass: 297.87021929
• SMILES: S(=O)(=O)(c1cc(c(C(=O)O)cc1)Br)Cl
• Canonical SMILES: OC(=O)c1ccc(cc1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4BrClO4S/c8-6-3-4(14(9,12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: IYVCPLAPEBDDBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(chlorosulfonyl)benzoic acid
• IUPAC Traditional name: 2-bromo-4-(chlorosulfonyl)benzoic acid
• Synonyms: 2-bromo-4-(chlorosulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD21602651
• PubChem SID: 180671383
• PubChem CID: 73994770

CALCULATED PROPERTIES

• Acid pKa: 2.6355603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43412262
• LogD (pH = 7.4): -1.1590172
• Log P: 2.3458843
• Molar Refractivity: 55.1312 cm^3
• Polarizability: 21.958866 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.224

Product Information

• Purity: 95%