1-[3-nitro-4-(oxiran-2-ylmethoxy)benzenesulfonyl]pyrrolidine

• ChemBase ID: 234782
• Molecular Formular: C13H16N2O6S
• Molecular Mass: 328.34094
• Monoisotopic Mass: 328.07290724
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(OCC2OC2)cc1)N1CCCC1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1OCC1OC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H16N2O6S/c16-15(17)12-7-11(22(18,19)14-5-1-2-6-14)3-4-13(12)21-9-10-8-20-10/h3-4,7,10H,1-2,5-6,8-9H2
• InChIKey: SZHJMWNLFSPWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-nitro-4-(oxiran-2-ylmethoxy)benzenesulfonyl]pyrrolidine
• IUPAC Traditional name: 1-[3-nitro-4-(oxiran-2-ylmethoxy)benzenesulfonyl]pyrrolidine
• Synonyms: 1-{[3-nitro-4-(oxiran-2-ylmethoxy)phenyl]sulfonyl}pyrrolidine

Database IDs

• MDL Number: MFCD06356492
• PubChem SID: 164290692
• PubChem CID: 4657585

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0560057
• LogD (pH = 7.4): 1.0560057
• Log P: 1.0560057
• Molar Refractivity: 78.0829 cm^3
• Polarizability: 30.453041 Å^3
• Polar Surface Area: 104.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.307

Product Information

• Purity: 95%