2,6-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2,4-dinitrophenoxy)benzene-1-sulfonamide

• ChemBase ID: 79395
• Molecular Formular: C18H9Cl3N4O10S
• Molecular Mass: 579.70886
• Monoisotopic Mass: 577.91049655
• SMILES: S(=O)(=O)(c1c(cc(cc1Cl)Oc1ccc(cc1Cl)[N+](=O)[O-])Cl)NOc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Clc1cc(ccc1Oc1cc(Cl)c(c(c1)Cl)S(=O)(=O)NOc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C18H9Cl3N4O10S/c19-12-5-9(23(26)27)1-3-16(12)34-11-7-13(20)18(14(21)8-11)36(32,33)22-35-17-4-2-10(24(28)29)6-15(17)25(30)31/h1-8,22H
• InChIKey: ORHGGQOFCTZKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2,4-dinitrophenoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 2,6-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2,4-dinitrophenoxy)benzenesulfonamide
• Synonyms: 2,6-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(2,4-dinitrophenoxy)benzenesulphonamide

Database IDs

• MDL Number: MFCD02179872
• PubChem SID: 162044158
• PubChem CID: 2775043

CALCULATED PROPERTIES

• Acid pKa: 7.6528125
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 5.7653847
• LogD (pH = 7.4): 6.2936487
• Log P: 5.7443876
• Molar Refractivity: 126.8697 cm^3
• Polarizability: 48.135162 Å^3
• Polar Surface Area: 202.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false