1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one

C16H12F3NO6S — CID 9451152

IUPAC1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H12F3NO6S/c1-2-14(21)10-3-5-11(6-4-10)26-15-8-7-12(9-13(15)20(22)23)27(24,25)16(17,18)19/h3-9H,2H2,1H3
InChIKeyACVHEAYESQFSJG-UHFFFAOYSA-N
MW403.33 g/mol
LogP4.27
Rot. Bonds6

About 1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one

1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one (PubChem CID 9451152) has the molecular formula C16H12F3NO6S and a molecular weight of 403.33 g/mol. Its IUPAC name is 1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one
PubChem CID9451152
Molecular FormulaC16H12F3NO6S
Molecular Weight403.33 g/mol
Exact Mass403.03
IUPAC Name1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H12F3NO6S/c1-2-14(21)10-3-5-11(6-4-10)26-15-8-7-12(9-13(15)20(22)23)27(24,25)16(17,18)19/h3-9H,2H2,1H3
InChIKeyACVHEAYESQFSJG-UHFFFAOYSA-N
XLogP4.27
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 60503233
butyl 4-[2-nitro-4-(propan-2-ylsulfamoyl)phenoxy]benzoate
CID 18230381
methyl 2-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate
CID 20519122
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
CID 5261912
2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile
CID 133391512
methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate
CID 11060294
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one (CID 9451152) is 1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one is CCC(=O)c1ccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one?
The InChIKey is ACVHEAYESQFSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO6S/c1-2-14(21)10-3-5-11(6-4-10)26-15-8-7-12(9-13(15)20(22)23)27(24,25)16(17,18)19/h3-9H,2H2,1H3.
What are the key properties of 1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one?
1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one has a molecular weight of 403.33 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one is sourced from PubChem (CID 9451152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).