2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate

C11H8F6O5S — CID 162508370

IUPAC2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate
SMILESO=C(OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)c1ccsc1
InChIInChI=1S/C11H8F6O5S/c12-10(13,14)9(20,11(15,16)17)8(19)22-3-2-21-7(18)6-1-4-23-5-6/h1,4-5,20H,2-3H2
InChIKeySXXFMRISTHZHOT-UHFFFAOYSA-N
MW366.24 g/mol
LogP2.30
Rot. Bonds5

About 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate

2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate (PubChem CID 162508370) has the molecular formula C11H8F6O5S and a molecular weight of 366.24 g/mol. Its IUPAC name is 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate.

Molecular Properties

Compound Name2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate
PubChem CID162508370
Molecular FormulaC11H8F6O5S
Molecular Weight366.24 g/mol
Exact Mass366.00
IUPAC Name2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate
SMILESO=C(OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)c1ccsc1
InChIInChI=1S/C11H8F6O5S/c12-10(13,14)9(20,11(15,16)17)8(19)22-3-2-21-7(18)6-1-4-23-5-6/h1,4-5,20H,2-3H2
InChIKeySXXFMRISTHZHOT-UHFFFAOYSA-N
XLogP2.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate
CID 166910194
(4-amino-4-oxobutyl) thiophene-3-carboxylate
CID 71974804
2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129061901
1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129070107
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2,4,6-trifluorobenzoate
CID 162508993
2-benzamidoethyl thiophene-3-carboxylate
CID 71987556
2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 162509142
(3R)-4,4,4-trifluoro-3-hydroxy-1-thiophen-3-ylbutan-1-one
CID 125492390
2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate
CID 86077032
2-hydroxy-2-methyl-1-thiophen-3-ylbutan-1-one
CID 103446763
2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid
CID 6611424
(2-ethenylphenyl)methyl thiophene-3-carboxylate
CID 172538879

Frequently Asked Questions

What is the IUPAC name of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate?
The IUPAC name of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate (CID 162508370) is 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate.
What is the SMILES notation for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate?
The canonical SMILES for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate is O=C(OCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F)c1ccsc1.
What is the InChIKey of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate?
The InChIKey is SXXFMRISTHZHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O5S/c12-10(13,14)9(20,11(15,16)17)8(19)22-3-2-21-7(18)6-1-4-23-5-6/h1,4-5,20H,2-3H2.
What are the key properties of 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate?
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate has a molecular weight of 366.24 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate is sourced from PubChem (CID 162508370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).