methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate

C11H8F6O2S — CID 23273029

IUPACmethyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate
SMILESCOC(=O)C(Sc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F6O2S/c1-19-8(18)9(10(12,13)14,11(15,16)17)20-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyXFQRFAPXLOYGHB-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.82
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate

methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate (PubChem CID 23273029) has the molecular formula C11H8F6O2S and a molecular weight of 318.24 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate
PubChem CID23273029
Molecular FormulaC11H8F6O2S
Molecular Weight318.24 g/mol
Exact Mass318.01
IUPAC Namemethyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate
SMILESCOC(=O)C(Sc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F6O2S/c1-19-8(18)9(10(12,13)14,11(15,16)17)20-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyXFQRFAPXLOYGHB-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-(phenylsulfinyl)acetate
CID 84191
17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Propionic acid, 2-methyl-2-(phenylthio)-
CID 199886
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772
3-[(3,4-Difluorophenyl)sulfanyl]propanoic acid
CID 4962867
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate (CID 23273029) is methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate is COC(=O)C(Sc1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate?
The InChIKey is XFQRFAPXLOYGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O2S/c1-19-8(18)9(10(12,13)14,11(15,16)17)20-7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate?
methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate has a molecular weight of 318.24 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-phenylsulfanyl-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 23273029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).