4-cyano-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 258558
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: S(=O)(=O)(NCC1OCCC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C12H14N2O3S/c13-8-10-3-5-12(6-4-10)18(15,16)14-9-11-2-1-7-17-11/h3-6,11,14H,1-2,7,9H2
• InChIKey: XNLAYXFXWXYRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-cyano-N-(oxolan-2-ylmethyl)benzenesulfonamide
• Synonyms: 4-cyano-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09942846
• PubChem SID: 164314468
• PubChem CID: 3816778

CALCULATED PROPERTIES

• Polarizability: 26.645044 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.981626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0776252
• LogD (pH = 7.4): 1.0766311
• Log P: 1.0776379
• Molar Refractivity: 67.0889 cm^3

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.683

Product Information

• Purity: 95%