3-(fluorosulfonyl)benzoic acid

• ChemBase ID: 252303
• Molecular Formular: C7H5FO4S
• Molecular Mass: 204.1756032
• Monoisotopic Mass: 203.98925786
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)F
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)F
• InChI: InChI=1S/C7H5FO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
• InChIKey: VWYMBWGOJRULOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(fluorosulfonyl)benzoic acid
• IUPAC Traditional name: 3-(fluorosulfonyl)benzoic acid
• Synonyms: 3-(fluorosulfonyl)benzoic acid

Database IDs

• CAS Number: 454-95-5
• MDL Number: MFCD00007415
• PubChem SID: 164308213
• PubChem CID: 67992

CALCULATED PROPERTIES

• Acid pKa: 3.7014563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5078574
• LogD (pH = 7.4): -2.0153437
• Log P: 1.2895426
• Molar Refractivity: 42.8734 cm^3
• Polarizability: 16.767736 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%