(3-fluorophenyl)methanesulfonyl chloride

• ChemBase ID: 19256
• Molecular Formular: C7H6ClFO2S
• Molecular Mass: 208.6377432
• Monoisotopic Mass: 207.97610633
• SMILES: S(=O)(=O)(Cc1cc(F)ccc1)Cl
• Canonical SMILES: Fc1cccc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClFO2S/c8-12(10,11)5-6-2-1-3-7(9)4-6/h1-4H,5H2
• InChIKey: QKGIPEQAFOXGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (3-fluorophenyl)methanesulfonyl chloride
• Synonyms: (3-fluorophenyl)methanesulfonyl chloride; (3-Fluorophenyl)methanesulphonyl chloride; 3-Fluorobenzylsulphonyl chloride 97%; (3-Fluoro-phenyl)-methanesulfonyl chloride

Database IDs

• CAS Number: 24974-72-9
• MDL Number: MFCD04117456
• PubChem SID: 160982563
• PubChem CID: 2759107

CALCULATED PROPERTIES

• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.316813
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8243871
• LogD (pH = 7.4): 1.8243871
• Log P: 1.8243871
• Molar Refractivity: 45.056 cm^3
• Polarizability: 18.052225 Å^3

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C; 39-41°C
• Partition Coefficient: 2.38
• Hydrophobicity(logP): 0.578

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%