4-(1,1-dioxo-1λ6-thiolan-2-yl)pyridin-1-ium-1-olate

• ChemBase ID: 274229
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: S1(=O)(=O)C(c2cc[n+]([O-])cc2)CCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C1CCCS1(=O)=O
• InChI: InChI=1S/C9H11NO3S/c11-10-5-3-8(4-6-10)9-2-1-7-14(9,12)13/h3-6,9H,1-2,7H2
• InChIKey: OBJIDTIAYIMLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1-dioxo-1λ^6-thiolan-2-yl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-(1,1-dioxo-1λ^6-thiolan-2-yl)pyridin-1-ium-1-olate
• Synonyms: 4-(1,1-dioxo-1$l^{6}-thiolan-2-yl)pyridin-1-ium-1-olate

Database IDs

• MDL Number: MFCD18838760
• PubChem SID: 164330139
• PubChem CID: 54593082

CALCULATED PROPERTIES

• Acid pKa: 18.066856
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1322066
• LogD (pH = 7.4): -1.132196
• Log P: -1.1321958
• Molar Refractivity: 53.6404 cm^3
• Polarizability: 20.756536 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%