3,7-dinitro-1-(trifluoromethyl)dibenzothiophene

C13H5F3N2O4S — CID 23068158

IUPAC3,7-dinitro-1-(trifluoromethyl)dibenzothiophene
SMILESO=[N+]([O-])c1ccc2c(c1)sc1cc([N+](=O)[O-])cc(C(F)(F)F)c12
InChIInChI=1S/C13H5F3N2O4S/c14-13(15,16)9-3-7(18(21)22)5-11-12(9)8-2-1-6(17(19)20)4-10(8)23-11/h1-5H
InChIKeyVWAXHGICHJIYEV-UHFFFAOYSA-N
MW342.25 g/mol
LogP4.89
Rot. Bonds2

About 3,7-dinitro-1-(trifluoromethyl)dibenzothiophene

3,7-dinitro-1-(trifluoromethyl)dibenzothiophene (PubChem CID 23068158) has the molecular formula C13H5F3N2O4S and a molecular weight of 342.25 g/mol. Its IUPAC name is 3,7-dinitro-1-(trifluoromethyl)dibenzothiophene.

Molecular Properties

Compound Name3,7-dinitro-1-(trifluoromethyl)dibenzothiophene
PubChem CID23068158
Molecular FormulaC13H5F3N2O4S
Molecular Weight342.25 g/mol
Exact Mass341.99
IUPAC Name3,7-dinitro-1-(trifluoromethyl)dibenzothiophene
SMILESO=[N+]([O-])c1ccc2c(c1)sc1cc([N+](=O)[O-])cc(C(F)(F)F)c12
InChIInChI=1S/C13H5F3N2O4S/c14-13(15,16)9-3-7(18(21)22)5-11-12(9)8-2-1-6(17(19)20)4-10(8)23-11/h1-5H
InChIKeyVWAXHGICHJIYEV-UHFFFAOYSA-N
XLogP4.89
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.89
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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Related Compounds

3-fluoro-7-nitrodibenzothiophene
CID 54152265
7-nitrodibenzothiophen-1-ol
CID 67370482
6-nitro-1-benzothiophene-2,3-diol
CID 130883313
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
CID 174686431
3-chloro-2-iodo-6-nitro-1-benzothiophene
CID 130884305
2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile
CID 171000342
2-bromo-6-nitro-1-benzothiophen-3-ol
CID 130826530
2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan
CID 10551341
N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline
CID 54935524
2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine
CID 57142746
1-(2-fluorophenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 46314596

Frequently Asked Questions

What is the IUPAC name of 3,7-dinitro-1-(trifluoromethyl)dibenzothiophene?
The IUPAC name of 3,7-dinitro-1-(trifluoromethyl)dibenzothiophene (CID 23068158) is 3,7-dinitro-1-(trifluoromethyl)dibenzothiophene.
What is the SMILES notation for 3,7-dinitro-1-(trifluoromethyl)dibenzothiophene?
The canonical SMILES for 3,7-dinitro-1-(trifluoromethyl)dibenzothiophene is O=[N+]([O-])c1ccc2c(c1)sc1cc([N+](=O)[O-])cc(C(F)(F)F)c12.
What is the InChIKey of 3,7-dinitro-1-(trifluoromethyl)dibenzothiophene?
The InChIKey is VWAXHGICHJIYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F3N2O4S/c14-13(15,16)9-3-7(18(21)22)5-11-12(9)8-2-1-6(17(19)20)4-10(8)23-11/h1-5H.
What are the key properties of 3,7-dinitro-1-(trifluoromethyl)dibenzothiophene?
3,7-dinitro-1-(trifluoromethyl)dibenzothiophene has a molecular weight of 342.25 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dinitro-1-(trifluoromethyl)dibenzothiophene is sourced from PubChem (CID 23068158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).