5-(benzenesulfonyl)-2-nitrophenyl 4-chlorobenzoate

• ChemBase ID: 313180
• Molecular Formular: C19H12ClNO6S
• Molecular Mass: 417.81968
• Monoisotopic Mass: 417.00738579
• SMILES: c1ccc(cc1)S(=O)(=O)c1ccc(c(c1)OC(=O)c1ccc(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(cc1)C(=O)Oc1cc(ccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H12ClNO6S/c20-14-8-6-13(7-9-14)19(22)27-18-12-16(10-11-17(18)21(23)24)28(25,26)15-4-2-1-3-5-15/h1-12H
• InChIKey: WNDWKKPBLAKXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzenesulfonyl)-2-nitrophenyl 4-chlorobenzoate
• IUPAC Traditional name: 5-(benzenesulfonyl)-2-nitrophenyl 4-chlorobenzoate
• Synonyms: BTB06584

Database IDs

• CAS Number: 219793-45-0

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.133545
• LogD (pH = 7.4): 5.133545
• Log P: 5.133545
• Molar Refractivity: 102.5184 cm^3
• Polarizability: 40.349537 Å^3
• Polar Surface Area: 103.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: ATPase

Product Information

• Salt Data: Free Base