4,5,6,7-tetrahydro-1-benzothiophene-2-sulfonyl chloride

• ChemBase ID: 90641
• Molecular Formular: C8H9ClO2S2
• Molecular Mass: 236.73886
• Monoisotopic Mass: 235.97324921
• SMILES: s1c2c(cc1S(=O)(=O)Cl)CCCC2
• Canonical SMILES: ClS(=O)(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C8H9ClO2S2/c9-13(10,11)8-5-6-3-1-2-4-7(6)12-8/h5H,1-4H2
• InChIKey: UUBSHLWNADKCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1-benzothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1-benzothiophene-2-sulfonyl chloride
• Synonyms: 4,5,6,7-Tetrahydro-1-benzothiophene-2-sulphonyl chloride; 2-(Chlorosulphonyl)-4,5,6,7-tetrahydrobenzo[b]thiophene; 4,5,6,7-Tetrahydrobenzo[b]thiophene-2-sulphonyl chloride; 4,5,6,7-Tetrahydrobenzo[b]thiophene-2-sulfonyl chloride

Database IDs

• CAS Number: 128852-17-5
• MDL Number: MFCD18825753
• PubChem SID: 162104855
• PubChem CID: 15158650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4506805
• LogD (pH = 7.4): 3.4506805
• Log P: 3.4506805
• Molar Refractivity: 53.9382 cm^3
• Polarizability: 21.631474 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66°C

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%