3-[(prop-2-yn-1-yloxy)carbonyl]-1-(3-sulfonatopropyl)pyridin-1-ium

• ChemBase ID: 83346
• Molecular Formular: C12H13NO5S
• Molecular Mass: 283.30032
• Monoisotopic Mass: 283.05144352
• SMILES: S(=O)(=O)([O-])CCC[n+]1cc(ccc1)C(=O)OCC#C
• Canonical SMILES: C#CCOC(=O)c1ccc[n+](c1)CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C12H13NO5S/c1-2-8-18-12(14)11-5-3-6-13(10-11)7-4-9-19(15,16)17/h1,3,5-6,10H,4,7-9H2
• InChIKey: OVXYJVCEJQXMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(prop-2-yn-1-yloxy)carbonyl]-1-(3-sulfonatopropyl)pyridin-1-ium
• IUPAC Traditional name: 3-[(prop-2-yn-1-yloxy)carbonyl]-1-(3-sulfonatopropyl)pyridin-1-ium
• Synonyms: 3-{3-[(prop-2-ynyloxy)carbonyl]pyridinium-1-yl}propane-1-sulphonate

Database IDs

• MDL Number: MFCD00102330
• PubChem SID: 162070464
• PubChem CID: 2780134

CALCULATED PROPERTIES

• Acid pKa: -1.9069698
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.052383
• LogD (pH = 7.4): -5.0523834
• Log P: -3.8759844
• Molar Refractivity: 68.092 cm^3
• Polarizability: 26.819628 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true