5-chloro-1-benzothiophene-3-sulfonyl chloride

• ChemBase ID: 235643
• Molecular Formular: C8H4Cl2O2S2
• Molecular Mass: 267.15216
• Monoisotopic Mass: 265.90297673
• SMILES: c1(S(=O)(=O)Cl)c2c(sc1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cs2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H4Cl2O2S2/c9-5-1-2-7-6(3-5)8(4-13-7)14(10,11)12/h1-4H
• InChIKey: OCOLHKPAUQGRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22391910
• PubChem SID: 164291553
• PubChem CID: 71755554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3996184
• LogD (pH = 7.4): 3.3996184
• Log P: 3.3996184
• Molar Refractivity: 58.3971 cm^3
• Polarizability: 24.495283 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%