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

C14H7Cl2F3N2O4S — CID 2799598

IUPAC1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene
SMILESCc1cc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C14H7Cl2F3N2O4S/c1-6-2-12(9(16)5-8(6)15)26-13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3
InChIKeyCWGMTKYIWZZWGH-UHFFFAOYSA-N
MW427.19 g/mol
LogP6.29
Rot. Bonds4

About 1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene

1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene (PubChem CID 2799598) has the molecular formula C14H7Cl2F3N2O4S and a molecular weight of 427.19 g/mol. Its IUPAC name is 1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene
PubChem CID2799598
Molecular FormulaC14H7Cl2F3N2O4S
Molecular Weight427.19 g/mol
Exact Mass425.95
IUPAC Name1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene
SMILESCc1cc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C14H7Cl2F3N2O4S/c1-6-2-12(9(16)5-8(6)15)26-13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3
InChIKeyCWGMTKYIWZZWGH-UHFFFAOYSA-N
XLogP6.29
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.19
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene?
The IUPAC name of 1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene (CID 2799598) is 1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene.
What is the SMILES notation for 1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene?
The canonical SMILES for 1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene is Cc1cc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl.
What is the InChIKey of 1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene?
The InChIKey is CWGMTKYIWZZWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2F3N2O4S/c1-6-2-12(9(16)5-8(6)15)26-13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3.
What are the key properties of 1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene?
1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene has a molecular weight of 427.19 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-4-methylbenzene is sourced from PubChem (CID 2799598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).