2-[(4-fluorophenyl)sulfanyl]acetyl chloride

• ChemBase ID: 116330
• Molecular Formular: C8H6ClFOS
• Molecular Mass: 204.6490432
• Monoisotopic Mass: 203.98119171
• SMILES: C(=O)(CSc1ccc(F)cc1)Cl
• Canonical SMILES: ClC(=O)CSc1ccc(cc1)F
• InChI: InChI=1S/C8H6ClFOS/c9-8(11)5-12-7-3-1-6(10)2-4-7/h1-4H,5H2
• InChIKey: XDJIHFGMRMRRAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)sulfanyl]acetyl chloride
• IUPAC Traditional name: 2-[(4-fluorophenyl)sulfanyl]acetyl chloride
• Synonyms: [(4-fluorophenyl)thio]acetyl chloride

Database IDs

• MDL Number: MFCD11986775
• PubChem SID: 162101664
• PubChem CID: 13076191

CALCULATED PROPERTIES

• Acid pKa: 18.28339
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.444144
• LogD (pH = 7.4): 2.444144
• Log P: 2.444144
• Molar Refractivity: 49.124 cm^3
• Polarizability: 18.724276 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.056

Product Information

• Purity: 95+%