5-fluoro-1-benzothiophene-2-sulfonyl chloride

• ChemBase ID: 237331
• Molecular Formular: C8H4ClFO2S2
• Molecular Mass: 250.6975632
• Monoisotopic Mass: 249.93252727
• SMILES: S(=O)(=O)(c1sc2c(c1)cc(cc2)F)Cl
• Canonical SMILES: Fc1ccc2c(c1)cc(s2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H4ClFO2S2/c9-14(11,12)8-4-5-3-6(10)1-2-7(5)13-8/h1-4H
• InChIKey: QVQQSTZFKKONFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-benzothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-fluoro-1-benzothiophene-2-sulfonyl chloride
• Synonyms: 5-fluoro-1-benzothiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD22199595
• PubChem SID: 164293241
• PubChem CID: 15158603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1042717
• LogD (pH = 7.4): 3.1042717
• Log P: 3.1042717
• Molar Refractivity: 52.9686 cm^3
• Polarizability: 22.333757 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.374

Product Information

• Purity: 95%