4-fluoronaphthalene-1-sulfonyl chloride

• ChemBase ID: 99775
• Molecular Formular: C10H6ClFO2S
• Molecular Mass: 244.6698432
• Monoisotopic Mass: 243.97610633
• SMILES: Fc1ccc(c2c1cccc2)S(=O)(=O)Cl
• Canonical SMILES: Fc1ccc(c2c1cccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H6ClFO2S/c11-15(13,14)10-6-5-9(12)7-3-1-2-4-8(7)10/h1-6H
• InChIKey: QEFYRYVTYJSUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoronaphthalene-1-sulfonyl chloride
• IUPAC Traditional name: 4-fluoronaphthalene-1-sulfonyl chloride
• Synonyms: 1-(Chlorosulphonyl)-4-fluoronaphthalene; 4-Fluoronaphthalene-1-sulphonyl chloride 97%

Database IDs

• CAS Number: 316-69-8
• MDL Number: MFCD02091376
• PubChem SID: 162086023
• PubChem CID: 2774647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0517275
• LogD (pH = 7.4): 3.0517275
• Log P: 3.0517275
• Molar Refractivity: 56.9188 cm^3
• Polarizability: 23.543797 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C

Safety Information

• Storage Warning: Corrosive