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

• ChemBase ID: 240858
• Molecular Formular: C7H3BrClFO4S
• Molecular Mass: 317.5167232
• Monoisotopic Mass: 315.86079748
• SMILES: S(=O)(=O)(c1cc(c(cc1Br)F)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(c(cc1F)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3BrClFO4S/c8-4-2-5(10)3(7(11)12)1-6(4)15(9,13)14/h1-2H,(H,11,12)
• InChIKey: ZEXUPDYLDIWOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11650163
• PubChem SID: 164296768
• PubChem CID: 43363036

CALCULATED PROPERTIES

• Acid pKa: 2.9161613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04975651
• LogD (pH = 7.4): -0.9951509
• Log P: 2.4885864
• Molar Refractivity: 55.3476 cm^3
• Polarizability: 21.88717 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.691

Product Information

• Purity: 95%