1-(4-fluorobenzenesulfonyl)-2-isocyanatopyrrolidine

• ChemBase ID: 241676
• Molecular Formular: C11H11FN2O3S
• Molecular Mass: 270.2800432
• Monoisotopic Mass: 270.04744144
• SMILES: S(=O)(=O)(N1C(N=C=O)CCC1)c1ccc(cc1)F
• Canonical SMILES: O=C=NC1CCCN1S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C11H11FN2O3S/c12-9-3-5-10(6-4-9)18(16,17)14-7-1-2-11(14)13-8-15/h3-6,11H,1-2,7H2
• InChIKey: OMGJMDWNCCDYTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzenesulfonyl)-2-isocyanatopyrrolidine
• IUPAC Traditional name: 1-(4-fluorobenzenesulfonyl)-2-isocyanatopyrrolidine
• Synonyms: 1-(4-fluorobenzenesulfonyl)-2-isocyanatopyrrolidine

Database IDs

• MDL Number: MFCD09940446
• PubChem SID: 164297586
• PubChem CID: 24701367

CALCULATED PROPERTIES

• Acid pKa: 17.931435
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4581603
• LogD (pH = 7.4): 1.4581603
• Log P: 1.4581603
• Molar Refractivity: 61.9839 cm^3
• Polarizability: 24.408617 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.337

Product Information

• Purity: 95%