[1-(benzenesulfonyl)ethenesulfonyl]benzene

• ChemBase ID: 152579
• Molecular Formular: C14H12O4S2
• Molecular Mass: 308.37268
• Monoisotopic Mass: 308.01770086
• SMILES: C=C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
• Canonical SMILES: C=C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H12O4S2/c1-12(19(15,16)13-8-4-2-5-9-13)20(17,18)14-10-6-3-7-11-14/h2-11H,1H2
• InChIKey: KABQEPJVQFXVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(benzenesulfonyl)ethenesulfonyl]benzene
• IUPAC Traditional name: [1-(benzenesulfonyl)ethenesulfonyl]benzene
• Synonyms: 1,1-Bis(phenylsulfonyl)ethylene; 1,1-双(苯基磺酰基)乙烯

Database IDs

• CAS Number: 39082-53-6
• MDL Number: MFCD00043149
• Beilstein Number: 2056786
• PubChem SID: 162246724; 24849139
• PubChem CID: 305569

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3112779
• LogD (pH = 7.4): 3.3112779
• Log P: 3.3112779
• Molar Refractivity: 75.7197 cm^3
• Polarizability: 31.646215 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (CH)
• Empirical Formula (Hill Notation): C14H12O4S2

DETAILS

Sigma Aldrich - 15151

Other Notes
A synthetic equivalent of the ethylene 1,2-dipole1; Dienophile for Diels-Alder reactions, review2; A useful synthon for neutral homologation of ketones.3
Packaging
1 g in glass bottle