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

• ChemBase ID: 236470
• Molecular Formular: C9H7ClO2S2
• Molecular Mass: 246.73368
• Monoisotopic Mass: 245.95759914
• SMILES: c1(S(=O)(=O)Cl)c(sc2c1cccc2)C
• Canonical SMILES: Cc1sc2c(c1S(=O)(=O)Cl)cccc2
• InChI: InChI=1S/C9H7ClO2S2/c1-6-9(14(10,11)12)7-4-2-3-5-8(7)13-6/h2-5H,1H3
• InChIKey: OPIFKAGXIKNRIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-benzothiophene-3-sulfonyl chloride
• IUPAC Traditional name: 2-methyl-1-benzothiophene-3-sulfonyl chloride
• Synonyms: 2-methyl-1-benzothiophene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200125
• PubChem SID: 164292380
• PubChem CID: 22998449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4414344
• LogD (pH = 7.4): 3.4414344
• Log P: 3.4414344
• Molar Refractivity: 58.6486 cm^3
• Polarizability: 24.321693 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.699

Product Information

• Purity: 95%