2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate

C16H11F6NO4S — CID 2800998

IUPAC2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate
SMILESO=C(OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F6NO4S/c17-15(18,19)11-3-1-10(2-4-11)14(24)27-7-8-28(25,26)13-6-5-12(9-23-13)16(20,21)22/h1-6,9H,7-8H2
InChIKeyNBPPDLIWBSCTMP-UHFFFAOYSA-N
MW427.32 g/mol
LogP3.75
Rot. Bonds5

About 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate

2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate (PubChem CID 2800998) has the molecular formula C16H11F6NO4S and a molecular weight of 427.32 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate
PubChem CID2800998
Molecular FormulaC16H11F6NO4S
Molecular Weight427.32 g/mol
Exact Mass427.03
IUPAC Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate
SMILESO=C(OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F6NO4S/c17-15(18,19)11-3-1-10(2-4-11)14(24)27-7-8-28(25,26)13-6-5-12(9-23-13)16(20,21)22/h1-6,9H,7-8H2
InChIKeyNBPPDLIWBSCTMP-UHFFFAOYSA-N
XLogP3.75
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate?
The IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate (CID 2800998) is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate is O=C(OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate?
The InChIKey is NBPPDLIWBSCTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6NO4S/c17-15(18,19)11-3-1-10(2-4-11)14(24)27-7-8-28(25,26)13-6-5-12(9-23-13)16(20,21)22/h1-6,9H,7-8H2.
What are the key properties of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate?
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate has a molecular weight of 427.32 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 2800998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).