4-fluorobenzene-1-sulfonic acid

• ChemBase ID: 100743
• Molecular Formular: C6H5FO3S
• Molecular Mass: 176.1655032
• Monoisotopic Mass: 175.99434324
• SMILES: S(=O)(=O)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C6H5FO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
• InChIKey: WVSYONICNIDYBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzene-1-sulfonic acid
• IUPAC Traditional name: 4-fluorobenzenesulfonic acid
• Synonyms: 4-Fluorobenzenesulphonic acid; p-FLUOROBENZENESULFONIC ACID, SODIUM SALT

Database IDs

• CAS Number: 368-88-7
• MDL Number: MFCD06658253
• PubChem SID: 162086987
• PubChem CID: 46886

CALCULATED PROPERTIES

• Acid pKa: -2.9987931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.079544
• LogD (pH = 7.4): -1.0795443
• Log P: 1.2968545
• Molar Refractivity: 36.8969 cm^3
• Polarizability: 14.761848 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

DETAILS

MP Biomedicals - 05204870

MP Biomedicals Rare Chemical collection