4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid

C15H17F3O3S — CID 144946017

IUPAC4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid
SMILESCCC1(Sc2cccc(C(F)(F)F)c2)CCOC(C(=O)O)C1
InChIInChI=1S/C15H17F3O3S/c1-2-14(6-7-21-12(9-14)13(19)20)22-11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12H,2,6-7,9H2,1H3,(H,19,20)
InChIKeyUUHAEBWILTYXLO-UHFFFAOYSA-N
MW334.36 g/mol
LogP4.21
Rot. Bonds4

About 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid

4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid (PubChem CID 144946017) has the molecular formula C15H17F3O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid
PubChem CID144946017
Molecular FormulaC15H17F3O3S
Molecular Weight334.36 g/mol
Exact Mass334.09
IUPAC Name4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid
SMILESCCC1(Sc2cccc(C(F)(F)F)c2)CCOC(C(=O)O)C1
InChIInChI=1S/C15H17F3O3S/c1-2-14(6-7-21-12(9-14)13(19)20)22-11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12H,2,6-7,9H2,1H3,(H,19,20)
InChIKeyUUHAEBWILTYXLO-UHFFFAOYSA-N
XLogP4.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Phenylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylsulfanylpropanoic acid
CID 69677306
4-Ethyl-4-[[3-(trifluoromethyl)phenyl]sulfonyl]-tetrahydro-pyran-2-carboxylic acid
CID 118434322
ethyl 4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxylate
CID 118434385
4-[[3-(Trifluoromethyl)phenyl]sulfanyl]tetrahydro-pyran-2-carboxylic acid methyl ester
CID 118434442
4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxylic acid
CID 118434446
Methyl 4-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate
CID 118434455
4-Propan-2-yl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid
CID 118434456
4-Ethyl-3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid
CID 118434457
Methyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate
CID 118448418
(4R)-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid
CID 138712205
ethyl (2R)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate
CID 140678077
ethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate
CID 140678095

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid?
The IUPAC name of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid (CID 144946017) is 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid?
The canonical SMILES for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid is CCC1(Sc2cccc(C(F)(F)F)c2)CCOC(C(=O)O)C1.
What is the InChIKey of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid?
The InChIKey is UUHAEBWILTYXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3S/c1-2-14(6-7-21-12(9-14)13(19)20)22-11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12H,2,6-7,9H2,1H3,(H,19,20).
What are the key properties of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid?
4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid has a molecular weight of 334.36 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid is sourced from PubChem (CID 144946017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).