1-(4-nitrobenzenesulfonyl)pyrrolidine

• ChemBase ID: 87044
• Molecular Formular: C10H12N2O4S
• Molecular Mass: 256.27828
• Monoisotopic Mass: 256.05177787
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=S(=O)(c1ccc(cc1)[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C10H12N2O4S/c13-12(14)9-3-5-10(6-4-9)17(15,16)11-7-1-2-8-11/h3-6H,1-2,7-8H2
• InChIKey: FFCUNTGOHGZCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzenesulfonyl)pyrrolidine
• IUPAC Traditional name: 1-(4-nitrobenzenesulfonyl)pyrrolidine
• Synonyms: 1-[(4-nitrophenyl)sulphonyl]pyrrolidine

Database IDs

• CAS Number: 175278-37-2
• MDL Number: MFCD00277216
• PubChem SID: 162074160
• PubChem CID: 723627

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3724104
• LogD (pH = 7.4): 1.3724104
• Log P: 1.3724104
• Molar Refractivity: 62.875 cm^3
• Polarizability: 24.20633 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true