5-fluoro-1-benzothiophene-3-sulfonyl chloride

• ChemBase ID: 237599
• Molecular Formular: C8H4ClFO2S2
• Molecular Mass: 250.6975632
• Monoisotopic Mass: 249.93252727
• SMILES: c1(S(=O)(=O)Cl)c2c(sc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cs2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H4ClFO2S2/c9-14(11,12)8-4-13-7-2-1-5(10)3-6(7)8/h1-4H
• InChIKey: PVCYFGHTRPTWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-benzothiophene-3-sulfonyl chloride
• IUPAC Traditional name: 5-fluoro-1-benzothiophene-3-sulfonyl chloride
• Synonyms: 5-fluoro-1-benzothiophene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD22391936
• PubChem SID: 164293509
• PubChem CID: 71755961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9382756
• LogD (pH = 7.4): 2.9382756
• Log P: 2.9382756
• Molar Refractivity: 53.8087 cm^3
• Polarizability: 22.326149 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.374

Product Information

• Purity: 95%