2-methyl-5-(propan-2-yl)-1-benzothiophene-3-sulfonyl chloride

• ChemBase ID: 236928
• Molecular Formular: C12H13ClO2S2
• Molecular Mass: 288.81342
• Monoisotopic Mass: 288.00454934
• SMILES: c1(S(=O)(=O)Cl)c2c(sc1C)ccc(c2)C(C)C
• Canonical SMILES: CC(c1ccc2c(c1)c(c(s2)C)S(=O)(=O)Cl)C
• InChI: InChI=1S/C12H13ClO2S2/c1-7(2)9-4-5-11-10(6-9)12(8(3)16-11)17(13,14)15/h4-7H,1-3H3
• InChIKey: NBDDDUZBNQUVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(propan-2-yl)-1-benzothiophene-3-sulfonyl chloride
• IUPAC Traditional name: 5-isopropyl-2-methyl-1-benzothiophene-3-sulfonyl chloride
• Synonyms: 2-methyl-5-(propan-2-yl)-1-benzothiophene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD22196622
• PubChem SID: 164292838
• PubChem CID: 71755804

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.686444
• LogD (pH = 7.4): 4.686444
• Log P: 4.686444
• Molar Refractivity: 72.8394 cm^3
• Polarizability: 29.750086 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.126

Product Information

• Purity: 95%