5-chloro-1-benzothiophene-2-sulfonyl chloride

• ChemBase ID: 235759
• Molecular Formular: C8H4Cl2O2S2
• Molecular Mass: 267.15216
• Monoisotopic Mass: 265.90297673
• SMILES: S(=O)(=O)(c1sc2c(c1)cc(cc2)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)cc(s2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H4Cl2O2S2/c9-6-1-2-7-5(3-6)4-8(13-7)14(10,11)12/h1-4H
• InChIKey: BABMIQVTGOYKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22199596
• PubChem SID: 164291669
• PubChem CID: 15158605

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5656142
• LogD (pH = 7.4): 3.5656142
• Log P: 3.5656142
• Molar Refractivity: 57.557 cm^3
• Polarizability: 24.502789 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.944

Product Information

• Purity: 95%