5-(fluorosulfonyl)benzene-1,3-dicarboxylic acid

• ChemBase ID: 108372
• Molecular Formular: C8H5FO6S
• Molecular Mass: 248.1851032
• Monoisotopic Mass: 247.9790871
• SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)F)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)F)C(=O)O
• InChI: InChI=1S/C8H5FO6S/c9-16(14,15)6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: NVKOTYRAFOFHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(fluorosulfonyl)benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-(fluorosulfonyl)benzene-1,3-dicarboxylic acid
• Synonyms: 3,5-DICARBOXYBENZENESULFONYL FLUORIDE

Database IDs

• PubChem SID: 162106154
• PubChem CID: 247458

CALCULATED PROPERTIES

• Acid pKa: 3.1681201
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8696382
• LogD (pH = 7.4): -5.6934595
• Log P: 0.94712543
• Molar Refractivity: 50.1296 cm^3
• Polarizability: 19.30177 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207132

MP Biomedicals Rare Chemical collection