ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate

C11H11F3O3S — CID 162600200

IUPACethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate
SMILESCCOC(=O)CS(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O3S/c1-2-17-10(15)7-18(16)9-5-3-8(4-6-9)11(12,13)14/h3-6H,2,7H2,1H3
InChIKeyBTFJNEPPIIGHTR-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.38
Rot. Bonds4

About ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate

ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate (PubChem CID 162600200) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate
PubChem CID162600200
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Nameethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate
SMILESCCOC(=O)CS(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O3S/c1-2-17-10(15)7-18(16)9-5-3-8(4-6-9)11(12,13)14/h3-6H,2,7H2,1H3
InChIKeyBTFJNEPPIIGHTR-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Methylphenyl)sulfanyl]acetic acid
CID 59545
(4-Tolylsulphonyl)acetic acid
CID 77538
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
1,1,1-Trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one
CID 60722950
3-(4-Tert-butylphenyl)sulfinyl-1,1,1-trifluoropropan-2-one
CID 76313035
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
Ethyl 2-phenylmethanesulfonylacetate
CID 13896876
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
Ethyl 2-(Benzylsulfanyl)acetate
CID 3344750
14738-27-3
CID 271492

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate?
The IUPAC name of ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate (CID 162600200) is ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate?
The canonical SMILES for ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate is CCOC(=O)CS(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate?
The InChIKey is BTFJNEPPIIGHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-2-17-10(15)7-18(16)9-5-3-8(4-6-9)11(12,13)14/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate?
ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate has a molecular weight of 280.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethyl)phenyl]sulfinylacetate is sourced from PubChem (CID 162600200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).