4-[(4-hydroxypiperidin-1-yl)sulfonyl]benzonitrile

• ChemBase ID: 256896
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: S(=O)(=O)(N1CCC(CC1)O)c1ccc(C#N)cc1
• Canonical SMILES: OC1CCN(CC1)S(=O)(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C12H14N2O3S/c13-9-10-1-3-12(4-2-10)18(16,17)14-7-5-11(15)6-8-14/h1-4,11,15H,5-8H2
• InChIKey: XURQTPGONYYIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-hydroxypiperidin-1-yl)sulfonyl]benzonitrile
• IUPAC Traditional name: 4-(4-hydroxypiperidin-1-ylsulfonyl)benzonitrile
• Synonyms: 4-[(4-hydroxypiperidin-1-yl)sulfonyl]benzonitrile

Database IDs

• MDL Number: MFCD09949970
• PubChem SID: 164312806
• PubChem CID: 24710212

CALCULATED PROPERTIES

• Acid pKa: 15.1742735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2007845
• LogD (pH = 7.4): 0.20078449
• Log P: 0.2007845
• Molar Refractivity: 67.4552 cm^3
• Polarizability: 26.575123 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): -0.124

Product Information

• Purity: 95%