benzyl 2-[(4-nitrobenzenesulfonyl)oxy]-4-phenylbutanoate

• ChemBase ID: 161672
• Molecular Formular: C23H21NO7S
• Molecular Mass: 455.48034
• Monoisotopic Mass: 455.10387302
• SMILES: c1cccc(c1)CCC(C(=O)OCc1ccccc1)OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(C(OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])CCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C23H21NO7S/c25-23(30-17-19-9-5-2-6-10-19)22(16-11-18-7-3-1-4-8-18)31-32(28,29)21-14-12-20(13-15-21)24(26)27/h1-10,12-15,22H,11,16-17H2
• InChIKey: LZGKDPMCUWAKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-[(4-nitrobenzenesulfonyl)oxy]-4-phenylbutanoate
• IUPAC Traditional name: benzyl 2-[(4-nitrobenzenesulfonyl)oxy]-4-phenylbutanoate
• Synonyms: rac Benzyl 2-Nitrobenzenesulfonyloxy-4-phenylbutyrate

Database IDs

• CAS Number: 1159977-05-5
• PubChem SID: 162255807
• PubChem CID: 46780751

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.490107
• LogD (pH = 7.4): 5.490107
• Log P: 5.490107
• Molar Refractivity: 117.6677 cm^3
• Polarizability: 46.207787 Å^3
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate

DETAILS

Toronto Research Chemicals - B285780

Intermediate in the production of Benazepril metabolites