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

• ChemBase ID: 244839
• Molecular Formular: C8H6BrClO4S
• Molecular Mass: 313.55284
• Monoisotopic Mass: 311.88586935
• SMILES: S(=O)(=O)(c1c(c(cc(c1)C(=O)O)C)Br)Cl
• Canonical SMILES: OC(=O)c1cc(C)c(c(c1)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C8H6BrClO4S/c1-4-2-5(8(11)12)3-6(7(4)9)15(10,13)14/h2-3H,1H3,(H,11,12)
• InChIKey: WKVPXUFUECCEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09029773
• PubChem SID: 164300749
• PubChem CID: 45357699

CALCULATED PROPERTIES

• Acid pKa: 3.7079213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0681518
• LogD (pH = 7.4): -0.44295895
• Log P: 2.8593059
• Molar Refractivity: 60.1724 cm^3
• Polarizability: 23.677 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.373

Product Information

• Purity: 95%