[(2E)-4-chloro-2-methylbut-2-ene-1-sulfonyl]benzene

• ChemBase ID: 803899
• Molecular Formular: C11H13ClO2S
• Molecular Mass: 244.73772
• Monoisotopic Mass: 244.03247834
• SMILES: c1(ccccc1)S(=O)(=O)C/C(=C/CCl)/C
• Canonical SMILES: ClC/C=C(/CS(=O)(=O)c1ccccc1)\C
• InChI: InChI=1S/C11H13ClO2S/c1-10(7-8-12)9-15(13,14)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3/b10-7+
• InChIKey: ZFPKVGLCPNFQJH-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-4-chloro-2-methylbut-2-ene-1-sulfonyl]benzene
• IUPAC Traditional name: [(2E)-4-chloro-2-methylbut-2-ene-1-sulfonyl]benzene
• Synonyms: ((E)-4-CHLORO-2-METHYL-BUT-2-ENE-1-SULFONYL)-BENZENE

Database IDs

• CAS Number: 5829-79-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4008105
• LogD (pH = 7.4): 2.4008105
• Log P: 2.4008105
• Molar Refractivity: 63.9225 cm^3
• Polarizability: 25.257019 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%