5-chloro-3-methyl-1-benzothiophene-2-sulfonyl chloride

• ChemBase ID: 7365
• Molecular Formular: C9H6Cl2O2S2
• Molecular Mass: 281.17874
• Monoisotopic Mass: 279.91862679
• SMILES: c1(C)c2c(sc1S(=O)(=O)Cl)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(C)c(s2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6Cl2O2S2/c1-5-7-4-6(10)2-3-8(7)14-9(5)15(11,12)13/h2-4H,1H3
• InChIKey: JLTUANWNGKWRQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1-benzothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-3-methyl-1-benzothiophene-2-sulfonyl chloride
• Synonyms: 5-Chloro-3-methylbenzo[b]thiophene-2-sulfonyl chloride; 5-Chloro-3-methylbenzo[b]thiophene-2-sulphonyl chloride

Database IDs

• CAS Number: 166964-33-6
• MDL Number: MFCD00173797
• PubChem SID: 160970672
• PubChem CID: 2735756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0790358
• LogD (pH = 7.4): 4.0790358
• Log P: 4.0790358
• Molar Refractivity: 62.5982 cm^3
• Polarizability: 26.248812 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-148°C

Safety Information

• Storage Warning: Corrosive; MOISTURE SENSITIVE, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%; 98%