ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate

C10H9ClF3NO4S — CID 22425598

IUPACethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H9ClF3NO4S/c1-2-19-8(16)5-20(17,18)9-7(11)3-6(4-15-9)10(12,13)14/h3-4H,2,5H2,1H3
InChIKeyTVSHSJRXTPGCRY-UHFFFAOYSA-N
MW331.70 g/mol
LogP2.09
Rot. Bonds4

About ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate

ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate (PubChem CID 22425598) has the molecular formula C10H9ClF3NO4S and a molecular weight of 331.70 g/mol. Its IUPAC name is ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate
PubChem CID22425598
Molecular FormulaC10H9ClF3NO4S
Molecular Weight331.70 g/mol
Exact Mass330.99
IUPAC Nameethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H9ClF3NO4S/c1-2-19-8(16)5-20(17,18)9-7(11)3-6(4-15-9)10(12,13)14/h3-4H,2,5H2,1H3
InChIKeyTVSHSJRXTPGCRY-UHFFFAOYSA-N
XLogP2.09
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.70
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate?
The IUPAC name of ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate (CID 22425598) is ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate.
What is the SMILES notation for ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate?
The canonical SMILES for ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate is CCOC(=O)CS(=O)(=O)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate?
The InChIKey is TVSHSJRXTPGCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO4S/c1-2-19-8(16)5-20(17,18)9-7(11)3-6(4-15-9)10(12,13)14/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate?
ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate has a molecular weight of 331.70 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate is sourced from PubChem (CID 22425598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).