2-[(4-fluorophenyl)sulfanyl]ethane-1-sulfonyl chloride

• ChemBase ID: 281358
• Molecular Formular: C8H8ClFO2S2
• Molecular Mass: 254.7293232
• Monoisotopic Mass: 253.9638274
• SMILES: S(=O)(=O)(CCSc1ccc(F)cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)SCCS(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClFO2S2/c9-14(11,12)6-5-13-8-3-1-7(10)2-4-8/h1-4H,5-6H2
• InChIKey: LUVFILQFCMRRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)sulfanyl]ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-[(4-fluorophenyl)sulfanyl]ethanesulfonyl chloride
• Synonyms: 2-[(4-fluorophenyl)sulfanyl]ethane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD20501926
• PubChem SID: 180666889
• PubChem CID: 54595418

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2701664
• LogD (pH = 7.4): 2.2701664
• Log P: 2.2701664
• Molar Refractivity: 57.4945 cm^3
• Polarizability: 22.91183 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.44

Product Information

• Purity: 95%