1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)benzenesulfonyl]-4-methylbenzene

• ChemBase ID: 5261
• Molecular Formular: C14H7Cl2F3N2O6S
• Molecular Mass: 459.1813896
• Monoisotopic Mass: 457.93539697
• SMILES: c1(cc(c(cc1C)S(=O)(=O)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: Cc1cc(c(cc1Cl)Cl)S(=O)(=O)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3
• InChIKey: INAZPZCJNPPHGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)benzenesulfonyl]-4-methylbenzene
• IUPAC Traditional name: 1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)benzenesulfonyl]-4-methylbenzene
• Synonyms: 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE

Database IDs

• PubChem SID: 99444091; 160968690
• PubChem CID: 2799606

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.104015
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.407408
• LogD (pH = 7.4): 5.407408
• Log P: 5.407408
• Molar Refractivity: 94.8641 cm^3
• Polarizability: 35.404453 Å^3
• Polar Surface Area: 125.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.43
• LOG S: -6.24
• Solubility (Water): 2.66e-04 g/l

DETAILS

DrugBank - DB07620

Drug information: experimental