5-methyl-1-benzothiophene-2-sulfonyl chloride

• ChemBase ID: 77126
• Molecular Formular: C9H7ClO2S2
• Molecular Mass: 246.73368
• Monoisotopic Mass: 245.95759914
• SMILES: s1c(cc2c1ccc(c2)C)S(=O)(=O)Cl
• Canonical SMILES: Cc1ccc2c(c1)cc(s2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClO2S2/c1-6-2-3-8-7(4-6)5-9(13-8)14(10,11)12/h2-5H,1H3
• InChIKey: YGGJYXHTCDQVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-benzothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-methyl-1-benzothiophene-2-sulfonyl chloride
• Synonyms: 5-methyl-1-benzothiophene-2-sulfonyl chloride; 5-Methylbenzo[b]thiophene-2-sulphonyl chloride

Database IDs

• CAS Number: 90273-30-6
• MDL Number: MFCD06200880
• PubChem SID: 162042000
• PubChem CID: 2794771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.474991
• LogD (pH = 7.4): 3.474991
• Log P: 3.474991
• Molar Refractivity: 57.7934 cm^3
• Polarizability: 24.33298 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-84°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%