5-ethylthiophene-2-sulfonyl chloride

• ChemBase ID: 114059
• Molecular Formular: C6H7ClO2S2
• Molecular Mass: 210.70158
• Monoisotopic Mass: 209.95759914
• SMILES: S(=O)(=O)(c1sc(cc1)CC)Cl
• Canonical SMILES: CCc1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H7ClO2S2/c1-2-5-3-4-6(10-5)11(7,8)9/h3-4H,2H2,1H3
• InChIKey: DTRJLPLCPLOEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylthiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-ethylthiophene-2-sulfonyl chloride
• Synonyms: 5-Ethylthiophene-2-sulfonyl chloride

Database IDs

• CAS Number: 56921-00-7
• MDL Number: MFCD06803451
• PubChem SID: 162099430
• PubChem CID: 12216231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9564161
• LogD (pH = 7.4): 2.9564161
• Log P: 2.9564161
• Molar Refractivity: 46.0982 cm^3
• Polarizability: 18.776705 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.707
• Hydrophobicity(logP): 0.844

Product Information

• Purity: 95%; 95+%