ethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate

C12H14F3NO4S — CID 58198587

IUPACethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14F3NO4S/c1-4-20-10(17)11(2,3)21(18,19)9-6-5-8(7-16-9)12(13,14)15/h5-7H,4H2,1-3H3
InChIKeyFQTBWHCHAYINRY-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.22
Rot. Bonds4

About ethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate

ethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate (PubChem CID 58198587) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is ethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate
PubChem CID58198587
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Nameethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14F3NO4S/c1-4-20-10(17)11(2,3)21(18,19)9-6-5-8(7-16-9)12(13,14)15/h5-7H,4H2,1-3H3
InChIKeyFQTBWHCHAYINRY-UHFFFAOYSA-N
XLogP2.22
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[2-(Phenylsulfonyl)ethyl]thio}-5-(trifluoromethyl)pyridine
CID 2820396
Ethyl 2-(pyridin-2-ylthio)acetate
CID 6464675
2-{[5-(Trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
CID 706722
2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylacetic Acid
CID 1479640
Ethyl 2-{[5-(trifluoromethyl)-2-pyridinyl]sulfonyl}acetate
CID 2800626
2-(Benzenesulfonyl)-5-(trifluoromethyl)pyridine
CID 2446951
Ethyl 2-{[5-(trifluoromethyl)-2-pyridinyl]sulfonyl}propanoate
CID 3775621
2-methyl-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]propanamide
CID 127039435
2,2-dimethyl-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]propanamide
CID 127042660
Pyridine, 2-benzylsulfonyl-5-trifluoromethyl-
CID 561443
2-[5-(Trifluoromethyl)pyridin-2-yl]sulfonylethanamine
CID 2800648
Propanoic acid, 3-(2-pyridinylthio)-, ethyl ester
CID 687336

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate (CID 58198587) is ethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate is CCOC(=O)C(C)(C)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of ethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate?
The InChIKey is FQTBWHCHAYINRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-4-20-10(17)11(2,3)21(18,19)9-6-5-8(7-16-9)12(13,14)15/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate?
ethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate has a molecular weight of 325.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate is sourced from PubChem (CID 58198587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).