1-benzothiophene-3-sulfonyl chloride

• ChemBase ID: 80590
• Molecular Formular: C8H5ClO2S2
• Molecular Mass: 232.7071
• Monoisotopic Mass: 231.94194908
• SMILES: S(=O)(=O)(c1csc2ccccc12)Cl
• Canonical SMILES: ClS(=O)(=O)c1csc2c1cccc2
• InChI: InChI=1S/C8H5ClO2S2/c9-13(10,11)8-5-12-7-4-2-1-3-6(7)8/h1-5H
• InChIKey: WYYRQMZTUXFUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-3-sulfonyl chloride
• IUPAC Traditional name: 1-benzothiophene-3-sulfonyl chloride
• Synonyms: 1-benzothiophene-3-sulfonyl chloride; 3-(Chlorosulphonyl)-1-benzothiophene; 3-(Chlorosulphonyl)-1-benzo[b[thiophene; Benzo[b]thiophene-3-sulphonyl chloride

Database IDs

• CAS Number: 18494-87-6
• MDL Number: MFCD02681897
• PubChem SID: 162067710
• PubChem CID: 2776340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7955737
• LogD (pH = 7.4): 2.7955737
• Log P: 2.7955737
• Molar Refractivity: 53.5923 cm^3
• Polarizability: 22.568254 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-88°C

Safety Information

• Storage Warning: Corrosive/Harmful/Air Sensitive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 97%