(2-phenylethenesulfonyl)benzene

• ChemBase ID: 7786
• Molecular Formular: C14H12O2S
• Molecular Mass: 244.30888
• Monoisotopic Mass: 244.05580062
• SMILES: c1cccc(c1)/C=C/S(=O)(=O)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C14H12O2S/c15-17(16,14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
• InChIKey: DNMCCXFLTURVLK-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenylethenesulfonyl)benzene; [(E)-2-(benzenesulfonyl)ethenyl]benzene
• IUPAC Traditional name: (2-phenylethenesulfonyl)benzene; [(E)-2-(benzenesulfonyl)ethenyl]benzene
• Synonyms: trans-beta-(Phenylsulfonyl)styrene; Phenyl trans-beta-styryl sulfone; Phenyl trans-styryl sulphone; Phenyl trans-styryl sulfone; Phenyl trans-styryl sulfone; 反式苯基-β-肉桂砜; 反式苯基肉桂砜

Database IDs

• CAS Number: 5418-11-1; 16212-06-9
• MDL Number: MFCD00159177
• PubChem SID: 24865732; 160971093
• PubChem CID: 736143

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1490412
• LogD (pH = 7.4): 3.1490412
• Log P: 3.1490412
• Molar Refractivity: 69.3667 cm^3
• Polarizability: 27.58076 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-75 °C(lit.); 74-75°C; 74-76°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: C6H5CH=CHSO2C6H5

DETAILS

Sigma Aldrich - 411175

Packaging
1 g in glass bottle