2-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate

C15H11ClF3NO4S — CID 2801162

IUPAC2-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate
SMILESO=C(OCCS(=O)(=O)c1ncccc1C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C15H11ClF3NO4S/c16-11-4-1-3-10(9-11)14(21)24-7-8-25(22,23)13-12(15(17,18)19)5-2-6-20-13/h1-6,9H,7-8H2
InChIKeyOKQSPCNNIBTMLL-UHFFFAOYSA-N
MW393.77 g/mol
LogP3.38
Rot. Bonds5

About 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate

2-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate (PubChem CID 2801162) has the molecular formula C15H11ClF3NO4S and a molecular weight of 393.77 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate
PubChem CID2801162
Molecular FormulaC15H11ClF3NO4S
Molecular Weight393.77 g/mol
Exact Mass393.00
IUPAC Name2-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate
SMILESO=C(OCCS(=O)(=O)c1ncccc1C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C15H11ClF3NO4S/c16-11-4-1-3-10(9-11)14(21)24-7-8-25(22,23)13-12(15(17,18)19)5-2-6-20-13/h1-6,9H,7-8H2
InChIKeyOKQSPCNNIBTMLL-UHFFFAOYSA-N
XLogP3.38
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.77
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate?
The IUPAC name of 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate (CID 2801162) is 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate?
The canonical SMILES for 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate is O=C(OCCS(=O)(=O)c1ncccc1C(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate?
The InChIKey is OKQSPCNNIBTMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO4S/c16-11-4-1-3-10(9-11)14(21)24-7-8-25(22,23)13-12(15(17,18)19)5-2-6-20-13/h1-6,9H,7-8H2.
What are the key properties of 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate?
2-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate has a molecular weight of 393.77 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3-chlorobenzoate is sourced from PubChem (CID 2801162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).