2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3,4-dichlorobenzoate

C15H10Cl2F3NO4S — CID 2800999

IUPAC2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3,4-dichlorobenzoate
SMILESO=C(OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H10Cl2F3NO4S/c16-11-3-1-9(7-12(11)17)14(22)25-5-6-26(23,24)13-4-2-10(8-21-13)15(18,19)20/h1-4,7-8H,5-6H2
InChIKeySZFNLPLTKSBJFL-UHFFFAOYSA-N
MW428.22 g/mol
LogP4.04
Rot. Bonds5

About 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3,4-dichlorobenzoate

2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3,4-dichlorobenzoate (PubChem CID 2800999) has the molecular formula C15H10Cl2F3NO4S and a molecular weight of 428.22 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3,4-dichlorobenzoate.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3,4-dichlorobenzoate
PubChem CID2800999
Molecular FormulaC15H10Cl2F3NO4S
Molecular Weight428.22 g/mol
Exact Mass426.97
IUPAC Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3,4-dichlorobenzoate
SMILESO=C(OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H10Cl2F3NO4S/c16-11-3-1-9(7-12(11)17)14(22)25-5-6-26(23,24)13-4-2-10(8-21-13)15(18,19)20/h1-4,7-8H,5-6H2
InChIKeySZFNLPLTKSBJFL-UHFFFAOYSA-N
XLogP4.04
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.22
LogP ≤ 54.04
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 3,4-dichlorobenzoate?
The IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3,4-dichlorobenzoate (CID 2800999) is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3,4-dichlorobenzoate.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3,4-dichlorobenzoate?
The canonical SMILES for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3,4-dichlorobenzoate is O=C(OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3,4-dichlorobenzoate?
The InChIKey is SZFNLPLTKSBJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F3NO4S/c16-11-3-1-9(7-12(11)17)14(22)25-5-6-26(23,24)13-4-2-10(8-21-13)15(18,19)20/h1-4,7-8H,5-6H2.
What are the key properties of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3,4-dichlorobenzoate?
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 3,4-dichlorobenzoate has a molecular weight of 428.22 g/mol, XLogP of 4.04, 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 3,4-dichlorobenzoate is sourced from PubChem (CID 2800999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).