5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonylpyridine

C12H7F3N2O4S — CID 901998

IUPAC5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonylpyridine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C12H7F3N2O4S/c13-12(14,15)8-2-1-3-10(6-8)22(20,21)11-5-4-9(7-16-11)17(18)19/h1-7H
InChIKeyHIIFGFBAURJFDP-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.84
Rot. Bonds3

About 5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonylpyridine

5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonylpyridine (PubChem CID 901998) has the molecular formula C12H7F3N2O4S and a molecular weight of 332.26 g/mol. Its IUPAC name is 5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonylpyridine.

Molecular Properties

Compound Name5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonylpyridine
PubChem CID901998
Molecular FormulaC12H7F3N2O4S
Molecular Weight332.26 g/mol
Exact Mass332.01
IUPAC Name5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonylpyridine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C12H7F3N2O4S/c13-12(14,15)8-2-1-3-10(6-8)22(20,21)11-5-4-9(7-16-11)17(18)19/h1-7H
InChIKeyHIIFGFBAURJFDP-UHFFFAOYSA-N
XLogP2.84
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.84
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 5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonylpyridine?
The IUPAC name of 5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonylpyridine (CID 901998) is 5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonylpyridine.
What is the SMILES notation for 5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonylpyridine?
The canonical SMILES for 5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonylpyridine is O=[N+]([O-])c1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of 5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonylpyridine?
The InChIKey is HIIFGFBAURJFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O4S/c13-12(14,15)8-2-1-3-10(6-8)22(20,21)11-5-4-9(7-16-11)17(18)19/h1-7H.
What are the key properties of 5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonylpyridine?
5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonylpyridine has a molecular weight of 332.26 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[3-(trifluoromethyl)phenyl]sulfonylpyridine is sourced from PubChem (CID 901998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).