2-(3-methylphenyl)ethene-1-sulfonyl chloride

• ChemBase ID: 269452
• Molecular Formular: C9H9ClO2S
• Molecular Mass: 216.68456
• Monoisotopic Mass: 216.00117821
• SMILES: S(=O)(=O)(/C=C/c1cc(ccc1)C)Cl
• Canonical SMILES: Cc1cccc(c1)/C=C/S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO2S/c1-8-3-2-4-9(7-8)5-6-13(10,11)12/h2-7H,1H3
• InChIKey: NYKABIRJQVVNMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)ethene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(3-methylphenyl)ethenesulfonyl chloride
• Synonyms: 2-(3-methylphenyl)ethene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD14622451
• PubChem SID: 164325362
• PubChem CID: 50987712

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.653931
• LogD (pH = 7.4): 2.653931
• Log P: 2.653931
• Molar Refractivity: 55.0699 cm^3
• Polarizability: 21.677906 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.559

Product Information

• Purity: 95%