2-ethenyl-1-(3-sulfonatopropyl)pyridin-1-ium

• ChemBase ID: 138517
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: C=Cc1cccc[n+]1CCCS(=O)(=O)[O-]
• Canonical SMILES: C=Cc1cccc[n+]1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C10H13NO3S/c1-2-10-6-3-4-7-11(10)8-5-9-15(12,13)14/h2-4,6-7H,1,5,8-9H2
• InChIKey: DNHDSWZXBHTLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenyl-1-(3-sulfonatopropyl)pyridin-1-ium
• IUPAC Traditional name: 2-ethenyl-1-(3-sulfonatopropyl)pyridin-1-ium
• Synonyms: 1-(3-Sulfopropyl)-2-vinylpyridinium hydroxide inner salt; 1-(3-Sulphonatopropyl)-2-vinylpyridinium; 1-(3-硫代丙基)-2-乙烯基吡啶鎓 内盐

Database IDs

• CAS Number: 6613-64-5
• MDL Number: MFCD00080643
• PubChem SID: 24855147; 162232772
• PubChem CID: 81089

CALCULATED PROPERTIES

• Acid pKa: -1.4257421
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.7794285
• LogD (pH = 7.4): -4.7794294
• Log P: -3.6030304
• Molar Refractivity: 57.9752 cm^3
• Polarizability: 23.231194 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H13NO3S