3-bromo-5-(chlorosulfonyl)-4-methylbenzoic acid

• ChemBase ID: 237707
• Molecular Formular: C8H6BrClO4S
• Molecular Mass: 313.55284
• Monoisotopic Mass: 311.88586935
• SMILES: S(=O)(=O)(c1c(c(cc(c1)C(=O)O)Br)C)Cl
• Canonical SMILES: OC(=O)c1cc(Br)c(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H6BrClO4S/c1-4-6(9)2-5(8(11)12)3-7(4)15(10,13)14/h2-3H,1H3,(H,11,12)
• InChIKey: NGBQETUSWJJHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(chlorosulfonyl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-bromo-5-(chlorosulfonyl)-4-methylbenzoic acid
• Synonyms: 3-bromo-5-(chlorosulfonyl)-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD22378590
• PubChem SID: 164293617
• PubChem CID: 71755990

CALCULATED PROPERTIES

• Acid pKa: 3.8408568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1965603
• LogD (pH = 7.4): -0.3838361
• Log P: 2.8593059
• Molar Refractivity: 60.1724 cm^3
• Polarizability: 23.673744 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.373

Product Information

• Purity: 95%