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

C14H6F6N2O4S2 — CID 13336

IUPAC2-nitro-1-[[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl]-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1SSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H6F6N2O4S2/c15-13(16,17)7-1-3-11(9(5-7)21(23)24)27-28-12-4-2-8(14(18,19)20)6-10(12)22(25)26/h1-6H
InChIKeyYDCXWQUDQRHVHZ-UHFFFAOYSA-N
MW444.33 g/mol
LogP6.34
Rot. Bonds5

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

2-nitro-1-[[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl]-4-(trifluoromethyl)benzene (PubChem CID 13336) has the molecular formula C14H6F6N2O4S2 and a molecular weight of 444.33 g/mol. Its IUPAC name is 2-nitro-1-[[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-nitro-1-[[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl]-4-(trifluoromethyl)benzene
PubChem CID13336
Molecular FormulaC14H6F6N2O4S2
Molecular Weight444.33 g/mol
Exact Mass443.97
IUPAC Name2-nitro-1-[[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl]-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1SSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H6F6N2O4S2/c15-13(16,17)7-1-3-11(9(5-7)21(23)24)27-28-12-4-2-8(14(18,19)20)6-10(12)22(25)26/h1-6H
InChIKeyYDCXWQUDQRHVHZ-UHFFFAOYSA-N
XLogP6.34
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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 2-nitro-1-[[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 2-nitro-1-[[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl]-4-(trifluoromethyl)benzene (CID 13336) is 2-nitro-1-[[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-nitro-1-[[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-nitro-1-[[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl]-4-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)ccc1SSc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-1-[[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl]-4-(trifluoromethyl)benzene?
The InChIKey is YDCXWQUDQRHVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F6N2O4S2/c15-13(16,17)7-1-3-11(9(5-7)21(23)24)27-28-12-4-2-8(14(18,19)20)6-10(12)22(25)26/h1-6H.
What are the key properties of 2-nitro-1-[[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl]-4-(trifluoromethyl)benzene?
2-nitro-1-[[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl]-4-(trifluoromethyl)benzene has a molecular weight of 444.33 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-[[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 13336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).