1-(3-nitrobenzenesulfonyl)pyrrolidine

• ChemBase ID: 813614
• Molecular Formular: C10H12N2O4S
• Molecular Mass: 256.27828
• Monoisotopic Mass: 256.05177787
• SMILES: N1(CCCC1)S(=O)(=O)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H12N2O4S/c13-12(14)9-4-3-5-10(8-9)17(15,16)11-6-1-2-7-11/h3-5,8H,1-2,6-7H2
• InChIKey: BUOYKAGBVRMTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrobenzenesulfonyl)pyrrolidine
• IUPAC Traditional name: 1-(3-nitrobenzenesulfonyl)pyrrolidine
• Synonyms: 1-(3-NITROPHENYLSULFONYL)PYRROLIDINE

Database IDs

• CAS Number: 91619-30-6

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: 61.8708 cm^3
• Polarizability: 24.205992 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%