1-benzothiophene-2-sulfonyl chloride

• ChemBase ID: 59431
• Molecular Formular: C8H5ClO2S2
• Molecular Mass: 232.7071
• Monoisotopic Mass: 231.94194908
• SMILES: S(=O)(=O)(c1sc2c(c1)cccc2)Cl
• Canonical SMILES: ClS(=O)(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C8H5ClO2S2/c9-13(10,11)8-5-6-3-1-2-4-7(6)12-8/h1-5H
• InChIKey: FKIIVBOPAHICHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 1-benzothiophene-2-sulfonyl chloride
• Synonyms: 1-Benzothiophene-2-sulphonyl chloride; 2-(Chlorosulphonyl)-1-benzothiophene; Benzo[b]thiophene-2-sulphonyl chloride; 1-Benzothiophene-2-sulfonyl chloride

Database IDs

• CAS Number: 90001-64-2
• MDL Number: MFCD03659701
• PubChem SID: 162064194
• PubChem CID: 2776333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9615695
• LogD (pH = 7.4): 2.9615695
• Log P: 2.9615695
• Molar Refractivity: 52.7522 cm^3
• Polarizability: 22.576273 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-75°C

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%