4-(4-fluorophenoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 100939
• Molecular Formular: C12H8ClFO3S
• Molecular Mass: 286.7065232
• Monoisotopic Mass: 285.98667102
• SMILES: O(c1ccc(cc1)S(=O)(=O)Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H8ClFO3S/c13-18(15,16)12-7-5-11(6-8-12)17-10-3-1-9(14)2-4-10/h1-8H
• InChIKey: PDAYRCHIAPCRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(4-fluorophenoxy)benzenesulfonyl chloride
• Synonyms: [4-(4-Fluorophenoxy)phenyl]sulphonyl chloride

Database IDs

• MDL Number: MFCD01631868
• PubChem SID: 162087849
• PubChem CID: 2782757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.562538
• LogD (pH = 7.4): 3.562538
• Log P: 3.562538
• Molar Refractivity: 66.7094 cm^3
• Polarizability: 26.434864 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant