phenyl ethene-1-sulfonate

• ChemBase ID: 6046
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: c1ccc(cc1)OS(=O)(=O)C=C
• Canonical SMILES: C=CS(=O)(=O)Oc1ccccc1
• InChI: InChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2
• InChIKey: CILDJVVXNMDAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl ethene-1-sulfonate
• IUPAC Traditional name: phenyl ethenesulfonate
• Synonyms: Phenyl ethylenesulfonate; Vinylsulfonic acid phenyl ester; Phenyl vinylsulfonate; phenyl ethylenesulfonate; phenyl ethenesulfonate; 乙烯基苯磺酸; 乙烯磺酸苯酯; 苯基乙烯基磺酸

Database IDs

• CAS Number: 1562-34-1
• MDL Number: MFCD00012206
• Beilstein Number: 2044718
• PubChem SID: 99444904; 160969471; 24858413
• PubChem CID: 564920

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8078935
• LogD (pH = 7.4): 1.8078935
• Log P: 1.8078935
• Molar Refractivity: 44.9484 cm^3
• Polarizability: 18.624537 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.6
• LOG S: -2.43
• Solubility (Water): 6.91e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 38-42 °C(lit.); 39 - 42°C
• Boiling Point: 44-46 °C/2 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Hydrophobicity(logP): 1.696

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: CH2=CHSO3C6H5

DETAILS

DrugBank - DB08433

Drug information: experimental

Sigma Aldrich - 305227

Packaging
1, 5 g in glass bottle
Application
Effective dienophile for the preparation of various furan cycloadducts.1