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

• ChemBase ID: 236569
• Molecular Formular: C9H6Cl2O2S2
• Molecular Mass: 281.17874
• Monoisotopic Mass: 279.91862679
• SMILES: c1(S(=O)(=O)Cl)c2c(sc1C)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(c(s2)C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6Cl2O2S2/c1-5-9(15(11,12)13)7-4-6(10)2-3-8(7)14-5/h2-4H,1H3
• InChIKey: UDIXGHPYYMOSGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-1-benzothiophene-3-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-2-methyl-1-benzothiophene-3-sulfonyl chloride
• Synonyms: 5-chloro-2-methyl-1-benzothiophene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD22391916
• PubChem SID: 164292479
• PubChem CID: 58713118

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0454793
• LogD (pH = 7.4): 4.0454793
• Log P: 4.0454793
• Molar Refractivity: 63.4534 cm^3
• Polarizability: 26.243244 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%