4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene

C14H6F6N2O4S — CID 634350

IUPAC4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H6F6N2O4S/c15-13(16,17)9-5-7(21(23)24)1-3-11(9)27-12-4-2-8(22(25)26)6-10(12)14(18,19)20/h1-6H
InChIKeyHBQQSLSOHHIOGP-UHFFFAOYSA-N
MW412.27 g/mol
LogP5.69
Rot. Bonds4

About 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene

4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene (PubChem CID 634350) has the molecular formula C14H6F6N2O4S and a molecular weight of 412.27 g/mol. Its IUPAC name is 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene
PubChem CID634350
Molecular FormulaC14H6F6N2O4S
Molecular Weight412.27 g/mol
Exact Mass412.00
IUPAC Name4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H6F6N2O4S/c15-13(16,17)9-5-7(21(23)24)1-3-11(9)27-12-4-2-8(22(25)26)6-10(12)14(18,19)20/h1-6H
InChIKeyHBQQSLSOHHIOGP-UHFFFAOYSA-N
XLogP5.69
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.27
LogP ≤ 55.69
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 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene?
The IUPAC name of 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene (CID 634350) is 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene?
The InChIKey is HBQQSLSOHHIOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F6N2O4S/c15-13(16,17)9-5-7(21(23)24)1-3-11(9)27-12-4-2-8(22(25)26)6-10(12)14(18,19)20/h1-6H.
What are the key properties of 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene?
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene has a molecular weight of 412.27 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 634350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).