ethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate

C18H17F3O4S — CID 20536114

IUPACethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(S(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H17F3O4S/c1-3-24-17(22)12(2)25-13-8-10-14(11-9-13)26(23)16-7-5-4-6-15(16)18(19,20)21/h4-12H,3H2,1-2H3
InChIKeyABVHPRLYYZITTO-UHFFFAOYSA-N
MW386.39 g/mol
LogP4.20
Rot. Bonds6

About ethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate

ethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate (PubChem CID 20536114) has the molecular formula C18H17F3O4S and a molecular weight of 386.39 g/mol. Its IUPAC name is ethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate
PubChem CID20536114
Molecular FormulaC18H17F3O4S
Molecular Weight386.39 g/mol
Exact Mass386.08
IUPAC Nameethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(S(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H17F3O4S/c1-3-24-17(22)12(2)25-13-8-10-14(11-9-13)26(23)16-7-5-4-6-15(16)18(19,20)21/h4-12H,3H2,1-2H3
InChIKeyABVHPRLYYZITTO-UHFFFAOYSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate (CID 20536114) is ethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(S(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate?
The InChIKey is ABVHPRLYYZITTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O4S/c1-3-24-17(22)12(2)25-13-8-10-14(11-9-13)26(23)16-7-5-4-6-15(16)18(19,20)21/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate?
ethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate has a molecular weight of 386.39 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(trifluoromethyl)phenyl]sulfinylphenoxy]propanoate is sourced from PubChem (CID 20536114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).