3-(1,1-dioxo-1λ6-thiolan-2-yl)pyridin-1-ium-1-olate

• ChemBase ID: 274224
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: S1(=O)(=O)C(c2c[n+]([O-])ccc2)CCC1
• Canonical SMILES: [O-][n+]1cccc(c1)C1CCCS1(=O)=O
• InChI: InChI=1S/C9H11NO3S/c11-10-5-1-3-8(7-10)9-4-2-6-14(9,12)13/h1,3,5,7,9H,2,4,6H2
• InChIKey: OIAXKLZGTPQDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1λ^6-thiolan-2-yl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-(1,1-dioxo-1λ^6-thiolan-2-yl)pyridin-1-ium-1-olate
• Synonyms: 3-(1,1-dioxo-1$l^{6}-thiolan-2-yl)pyridin-1-ium-1-olate

Database IDs

• MDL Number: MFCD18838755
• PubChem SID: 164330134
• PubChem CID: 54593079

CALCULATED PROPERTIES

• Acid pKa: 17.323761
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1322037
• LogD (pH = 7.4): -1.132196
• Log P: -1.1321958
• Molar Refractivity: 53.6404 cm^3
• Polarizability: 20.756857 Å^3
• Polar Surface Area: 59.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.603

Product Information

• Purity: 95%