7-methyl-1-benzothiophene-3-sulfonyl chloride

• ChemBase ID: 238158
• Molecular Formular: C9H7ClO2S2
• Molecular Mass: 246.73368
• Monoisotopic Mass: 245.95759914
• SMILES: c1(S(=O)(=O)Cl)c2c(sc1)c(ccc2)C
• Canonical SMILES: Cc1cccc2c1scc2S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClO2S2/c1-6-3-2-4-7-8(14(10,11)12)5-13-9(6)7/h2-5H,1H3
• InChIKey: QAISVXJHXQCRQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1-benzothiophene-3-sulfonyl chloride
• IUPAC Traditional name: 7-methyl-1-benzothiophene-3-sulfonyl chloride
• Synonyms: 7-methyl-1-benzothiophene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD22391972
• PubChem SID: 164294068
• PubChem CID: 71756107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.308995
• LogD (pH = 7.4): 3.308995
• Log P: 3.308995
• Molar Refractivity: 58.6335 cm^3
• Polarizability: 24.326292 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.699

Product Information

• Purity: 95%