1-(4-chloro-3-nitrobenzenesulfonyl)pyrrolidine

• ChemBase ID: 229298
• Molecular Formular: C10H11ClN2O4S
• Molecular Mass: 290.72334
• Monoisotopic Mass: 290.01280552
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)N1CCCC1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H11ClN2O4S/c11-9-4-3-8(7-10(9)13(14)15)18(16,17)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2
• InChIKey: BYKGYPUOJVMANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrobenzenesulfonyl)pyrrolidine
• IUPAC Traditional name: 1-(4-chloro-3-nitrobenzenesulfonyl)pyrrolidine
• Synonyms: 1-(4-Chloro-3-nitro-benzenesulfonyl)-pyrrolidine

Database IDs

• MDL Number: MFCD01269339
• PubChem SID: 164285208
• PubChem CID: 2768393

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9764551
• LogD (pH = 7.4): 1.9764551
• Log P: 1.9764551
• Molar Refractivity: 67.6798 cm^3
• Polarizability: 26.196619 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.227

Product Information

• Purity: 95%