1-[(4-nitrophenyl)methanesulfonyl]pyrrolidine

• ChemBase ID: 294001
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: O=S(=O)(N1CCCC1)Cc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=S(=O)(N1CCCC1)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O4S/c14-13(15)11-5-3-10(4-6-11)9-18(16,17)12-7-1-2-8-12/h3-6H,1-2,7-9H2
• InChIKey: RCEYIHLMZBWOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-nitrophenyl)methanesulfonyl]pyrrolidine
• IUPAC Traditional name: 1-[(4-nitrophenyl)methanesulfonyl]pyrrolidine
• Synonyms: 1-((4-Nitrobenzyl)sulfonyl)pyrrolidine

Database IDs

• CAS Number: 340041-91-0
• MDL Number: MFCD09952023
• PubChem SID: 180679532
• PubChem CID: 12099957

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1345466
• LogD (pH = 7.4): 1.1345466
• Log P: 1.1345466
• Molar Refractivity: 66.4582 cm^3
• Polarizability: 26.06192 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%