4-fluoro-3-methyl-1-benzothiophene-2-sulfonyl chloride

• ChemBase ID: 237034
• Molecular Formular: C9H6ClFO2S2
• Molecular Mass: 264.7241432
• Monoisotopic Mass: 263.94817733
• SMILES: c1(S(=O)(=O)Cl)c(c2c(s1)cccc2F)C
• Canonical SMILES: Fc1cccc2c1c(C)c(s2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6ClFO2S2/c1-5-8-6(11)3-2-4-7(8)14-9(5)15(10,12)13/h2-4H,1H3
• InChIKey: PFSFVTHIMQSVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methyl-1-benzothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 4-fluoro-3-methyl-1-benzothiophene-2-sulfonyl chloride
• Synonyms: 4-fluoro-3-methyl-1-benzothiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD22391920
• PubChem SID: 164292944
• PubChem CID: 71755845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.617693
• LogD (pH = 7.4): 3.617693
• Log P: 3.617693
• Molar Refractivity: 58.0098 cm^3
• Polarizability: 24.078094 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%