(ethenesulfinyl)benzene

• ChemBase ID: 150103
• Molecular Formular: C8H8OS
• Molecular Mass: 152.21352
• Monoisotopic Mass: 152.02958588
• SMILES: C=CS(=O)c1ccccc1
• Canonical SMILES: C=CS(=O)c1ccccc1
• InChI: InChI=1S/C8H8OS/c1-2-10(9)8-6-4-3-5-7-8/h2-7H,1H2
• InChIKey: MZMJHXFYLRTLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (ethenesulfinyl)benzene
• IUPAC Traditional name: (ethenesulfinyl)benzene
• Synonyms: Phenyl vinyl sulfoxide; (Vinylsulfinyl)benzene; 苯基乙烯基亚砜

Database IDs

• CAS Number: 20451-53-0
• EC Number: 243-831-6
• MDL Number: MFCD00002086
• Beilstein Number: 2039218
• PubChem SID: 162244265; 24852679
• PubChem CID: 88544

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4390084
• LogD (pH = 7.4): 1.4390084
• Log P: 1.4390084
• Molar Refractivity: 44.1218 cm^3
• Polarizability: 17.373524 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: deeply yellow liquid
• Boiling Point: 93-95 °C/0.2 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.139 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.585(lit.); n20/D 1.587

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... LOC129293(129293)

Product Information

• Purity: ≥95.0% (GC); 95%; 95+%
• Grade: purum
• Linear Formula: C6H5SOCH=CH2

DETAILS

Sigma Aldrich - 213306

Packaging
5 g in glass bottle

Sigma Aldrich - 79295

Other Notes
Acetylene equivalent in Diels-Alder cycloadditions1,2; Component for 1,3-dipolar cycloadditions3