5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine

C12H6ClF3N2O4S — CID 153379618

IUPAC5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C12H6ClF3N2O4S/c13-10-3-1-7(5-9(10)12(14,15)16)23(21,22)8-2-4-11(17-6-8)18(19)20/h1-6H
InChIKeyLEFWYNUSTWRSJU-UHFFFAOYSA-N
MW366.70 g/mol
LogP3.49
Rot. Bonds3

About 5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine

5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine (PubChem CID 153379618) has the molecular formula C12H6ClF3N2O4S and a molecular weight of 366.70 g/mol. Its IUPAC name is 5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine.

Molecular Properties

Compound Name5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine
PubChem CID153379618
Molecular FormulaC12H6ClF3N2O4S
Molecular Weight366.70 g/mol
Exact Mass365.97
IUPAC Name5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C12H6ClF3N2O4S/c13-10-3-1-7(5-9(10)12(14,15)16)23(21,22)8-2-4-11(17-6-8)18(19)20/h1-6H
InChIKeyLEFWYNUSTWRSJU-UHFFFAOYSA-N
XLogP3.49
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.70
LogP ≤ 53.49
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-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine?
The IUPAC name of 5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine (CID 153379618) is 5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine.
What is the SMILES notation for 5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine?
The canonical SMILES for 5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine is O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cn1.
What is the InChIKey of 5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine?
The InChIKey is LEFWYNUSTWRSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O4S/c13-10-3-1-7(5-9(10)12(14,15)16)23(21,22)8-2-4-11(17-6-8)18(19)20/h1-6H.
What are the key properties of 5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine?
5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine has a molecular weight of 366.70 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-nitropyridine is sourced from PubChem (CID 153379618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).