4-(fluorosulfonyl)benzoic acid

• ChemBase ID: 150105
• Molecular Formular: C7H5FO4S
• Molecular Mass: 204.1756032
• Monoisotopic Mass: 203.98925786
• SMILES: c1cc(ccc1C(=O)O)S(=O)(=O)F
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)F
• InChI: InChI=1S/C7H5FO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
• InChIKey: DJUJJHDCOUPERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(fluorosulfonyl)benzoic acid
• IUPAC Traditional name: 4-(fluorosulfonyl)benzoic acid
• Synonyms: 4-(Fluorosulfonyl)benzoic acid; 4-(氟磺酰)苯甲酸

Database IDs

• CAS Number: 455-26-5
• EC Number: 207-243-3
• MDL Number: MFCD00007420
• PubChem SID: 162244267; 24853421
• PubChem CID: 67998

CALCULATED PROPERTIES

• Acid pKa: 3.3656242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8308656
• LogD (pH = 7.4): -2.1218083
• Log P: 1.2895426
• Molar Refractivity: 42.8734 cm^3
• Polarizability: 16.768454 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272-273 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%
• Linear Formula: FSO2C6H4CO2H

DETAILS

Sigma Aldrich - 224189

Packaging
5 g in glass bottle