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

C14H6F6N2O5S2 — CID 174686431

IUPAC4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(SOSc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H6F6N2O5S2/c15-13(16,17)9-5-7(21(23)24)1-3-11(9)28-27-29-12-4-2-8(22(25)26)6-10(12)14(18,19)20/h1-6H
InChIKeyCKIPOJZPBGNYGM-UHFFFAOYSA-N
MW460.33 g/mol
LogP6.27
Rot. Bonds6

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

4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene (PubChem CID 174686431) has the molecular formula C14H6F6N2O5S2 and a molecular weight of 460.33 g/mol. Its IUPAC name is 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
PubChem CID174686431
Molecular FormulaC14H6F6N2O5S2
Molecular Weight460.33 g/mol
Exact Mass459.96
IUPAC Name4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(SOSc2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H6F6N2O5S2/c15-13(16,17)9-5-7(21(23)24)1-3-11(9)28-27-29-12-4-2-8(22(25)26)6-10(12)14(18,19)20/h1-6H
InChIKeyCKIPOJZPBGNYGM-UHFFFAOYSA-N
XLogP6.27
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.33
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile
CID 91878204
2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid
CID 87533426
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63203046
2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan
CID 10551341
4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene
CID 175518362
4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
CID 91878576
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one
CID 55161988
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 122703283

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene?
The IUPAC name of 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene (CID 174686431) is 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(SOSc2ccc([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]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene?
The InChIKey is CKIPOJZPBGNYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F6N2O5S2/c15-13(16,17)9-5-7(21(23)24)1-3-11(9)28-27-29-12-4-2-8(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]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene?
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene has a molecular weight of 460.33 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 174686431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).