phenylsulfanylmethyl 2,2,2-trifluoroacetate

C9H7F3O2S — CID 13452215

IUPACphenylsulfanylmethyl 2,2,2-trifluoroacetate
SMILESO=C(OCSc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3O2S/c10-9(11,12)8(13)14-6-15-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyUGESXFRYALTQJV-UHFFFAOYSA-N
MW236.21 g/mol
LogP2.84
Rot. Bonds3

About phenylsulfanylmethyl 2,2,2-trifluoroacetate

phenylsulfanylmethyl 2,2,2-trifluoroacetate (PubChem CID 13452215) has the molecular formula C9H7F3O2S and a molecular weight of 236.21 g/mol. Its IUPAC name is phenylsulfanylmethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namephenylsulfanylmethyl 2,2,2-trifluoroacetate
PubChem CID13452215
Molecular FormulaC9H7F3O2S
Molecular Weight236.21 g/mol
Exact Mass236.01
IUPAC Namephenylsulfanylmethyl 2,2,2-trifluoroacetate
SMILESO=C(OCSc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3O2S/c10-9(11,12)8(13)14-6-15-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyUGESXFRYALTQJV-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)sulfanylmethyl 2,2,2-trifluoroacetate
CID 13452216
2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 162509142
phenylsulfanylmethyl 4-tert-butylbenzoate
CID 102098413
phenyliodanuidyl 2,2,2-trifluoroacetate
CID 58935273
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
(2,2-diphenylacetyl) 2,2,2-trifluoroacetate
CID 90806086
2-phenylsulfanylethyl hydrogen carbonate
CID 54537895
phenylsulfanylmethyl 4-cyanobenzoate
CID 102471740
(4-methylphenyl)sulfanylmethyl benzoate
CID 90458733
3-[(2-methylpropan-2-yl)oxycarbonyl-phenylsulfanylamino]propyl 2,2,2-trifluoroacetate
CID 15372824
(2-methylphenyl)methyl 2,2,2-trifluoroacetate
CID 2753147
ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate
CID 10447040

Frequently Asked Questions

What is the IUPAC name of phenylsulfanylmethyl 2,2,2-trifluoroacetate?
The IUPAC name of phenylsulfanylmethyl 2,2,2-trifluoroacetate (CID 13452215) is phenylsulfanylmethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for phenylsulfanylmethyl 2,2,2-trifluoroacetate?
The canonical SMILES for phenylsulfanylmethyl 2,2,2-trifluoroacetate is O=C(OCSc1ccccc1)C(F)(F)F.
What is the InChIKey of phenylsulfanylmethyl 2,2,2-trifluoroacetate?
The InChIKey is UGESXFRYALTQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2S/c10-9(11,12)8(13)14-6-15-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of phenylsulfanylmethyl 2,2,2-trifluoroacetate?
phenylsulfanylmethyl 2,2,2-trifluoroacetate has a molecular weight of 236.21 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanylmethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 13452215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).