4-bromo-5-(chlorosulfonyl)-2-hydroxybenzoic acid

• ChemBase ID: 281669
• Molecular Formular: C7H4BrClO5S
• Molecular Mass: 315.52566
• Monoisotopic Mass: 313.86513391
• SMILES: S(=O)(=O)(c1cc(c(cc1Br)O)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(c(cc1O)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4BrClO5S/c8-4-2-5(10)3(7(11)12)1-6(4)15(9,13)14/h1-2,10H,(H,11,12)
• InChIKey: LBRWPXCVGDICPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-(chlorosulfonyl)-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-bromo-5-(chlorosulfonyl)-2-hydroxybenzoic acid
• Synonyms: 4-bromo-5-(chlorosulfonyl)-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD14705886
• PubChem SID: 180667200
• PubChem CID: 47003431

CALCULATED PROPERTIES

• Acid pKa: 2.3892808
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27850068
• LogD (pH = 7.4): -0.8316793
• Log P: 2.6923192
• Molar Refractivity: 57.1121 cm^3
• Polarizability: 22.687313 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.211

Product Information

• Purity: 95%