4-ethenylbenzene-1-sulfonic acid

• ChemBase ID: 303667
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: C=Cc1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: C=Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C8H8O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h2-6H,1H2,(H,9,10,11)
• InChIKey: MAGFQRLKWCCTQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethenylbenzene-1-sulfonic acid
• IUPAC Traditional name: tolevamer
• Synonyms: Poly(styrene sulfonic acid), M.W. 75,000; 聚(苯乙烯磺酸), M.W. 75,000

Database IDs

• CAS Number: 28210-41-5
• MDL Number: MFCD00165973

CALCULATED PROPERTIES

• Acid pKa: -2.1261108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48554176
• LogD (pH = 7.4): -0.48554417
• Log P: 1.8908546
• Molar Refractivity: 46.3668 cm^3
• Polarizability: 18.432095 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Density: 1.1

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 30% w/v aq. soln.