2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

C12H10F6O3S — CID 162509142

IUPAC2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESO=C(OCCSc1ccccc1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F6O3S/c13-11(14,15)10(20,12(16,17)18)9(19)21-6-7-22-8-4-2-1-3-5-8/h1-5,20H,6-7H2
InChIKeyKVBLFBCZNDFDNS-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.18
Rot. Bonds5

About 2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (PubChem CID 162509142) has the molecular formula C12H10F6O3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
PubChem CID162509142
Molecular FormulaC12H10F6O3S
Molecular Weight348.26 g/mol
Exact Mass348.03
IUPAC Name2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESO=C(OCCSc1ccccc1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F6O3S/c13-11(14,15)10(20,12(16,17)18)9(19)21-6-7-22-8-4-2-1-3-5-8/h1-5,20H,6-7H2
InChIKeyKVBLFBCZNDFDNS-UHFFFAOYSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenylsulfanylethyl hydrogen carbonate
CID 54537895
phenylsulfanylmethyl 2,2,2-trifluoroacetate
CID 13452215
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate
CID 166910194
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
2,2-dimethyl-4-phenylsulfanylbutanamide
CID 142130509
4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
CID 132539511
2-phenylsulfanylethyl 2,4-diaminobenzoate
CID 79227642
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate
CID 162508370
3-phenylsulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78786041
benzoic acid;2-phenylsulfanylethanol
CID 71357973
3-(2-phenylsulfanylethoxy)prop-2-enoic acid
CID 54131927
ethyl 4,4,4-trifluoro-2-(phenylsulfanylmethyl)butanoate
CID 10447040

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The IUPAC name of 2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (CID 162509142) is 2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for 2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is O=C(OCCSc1ccccc1)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The InChIKey is KVBLFBCZNDFDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O3S/c13-11(14,15)10(20,12(16,17)18)9(19)21-6-7-22-8-4-2-1-3-5-8/h1-5,20H,6-7H2.
What are the key properties of 2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate has a molecular weight of 348.26 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 162509142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).