2-(4-ethylphenyl)ethene-1-sulfonyl chloride

• ChemBase ID: 234904
• Molecular Formular: C10H11ClO2S
• Molecular Mass: 230.71114
• Monoisotopic Mass: 230.01682827
• SMILES: S(=O)(=O)(/C=C/c1ccc(cc1)CC)Cl
• Canonical SMILES: CCc1ccc(cc1)/C=C/S(=O)(=O)Cl
• InChI: InChI=1S/C10H11ClO2S/c1-2-9-3-5-10(6-4-9)7-8-14(11,12)13/h3-8H,2H2,1H3
• InChIKey: QDOWIEDTQWDTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenyl)ethene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(4-ethylphenyl)ethenesulfonyl chloride
• Synonyms: 2-(4-ethylphenyl)ethene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12192909
• PubChem SID: 164290814
• PubChem CID: 43532193

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0984995
• LogD (pH = 7.4): 3.0984995
• Log P: 3.0984995
• Molar Refractivity: 59.6709 cm^3
• Polarizability: 23.511585 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.088

Product Information

• Purity: 95%