methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate

C7H5F3O3S — CID 2759855

IUPACmethyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)cc1O
InChIInChI=1S/C7H5F3O3S/c1-13-6(12)5-3(11)2-4(14-5)7(8,9)10/h2,11H,1H3
InChIKeyFUICUPYQNGFYSP-UHFFFAOYSA-N
MW226.17 g/mol
LogP2.26
Rot. Bonds1

About methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate

methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 2759855) has the molecular formula C7H5F3O3S and a molecular weight of 226.17 g/mol. Its IUPAC name is methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID2759855
Molecular FormulaC7H5F3O3S
Molecular Weight226.17 g/mol
Exact Mass225.99
IUPAC Namemethyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)cc1O
InChIInChI=1S/C7H5F3O3S/c1-13-6(12)5-3(11)2-4(14-5)7(8,9)10/h2,11H,1H3
InChIKeyFUICUPYQNGFYSP-UHFFFAOYSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

3-Methoxythiophene-2-carboxylic acid
CID 1483475
2,5-Dimethyl 3-hydroxythiophene-2,5-dicarboxylate
CID 305683
3-Hydroxy-thiophene-2-carboxylic acid methyl ester
CID 581127
2-Thiophenecarboxylic acid, 3-hydroxy-, ethyl ester
CID 75095
3-Hydroxy-5-(trifluoromethyl)thiophene-2-carboxylic acid
CID 2759348
Methyl 3-hydroxy-5-methylthiophene-2-carboxylate
CID 587860
Methyl 3-methoxy-5-(trifluoromethyl)thiophene-2-carboxylate
CID 12090419
3-Methoxy-5-(trifluoromethyl)thiophene-2-carboxylic acid
CID 12090420
Diethyl 3-hydroxythiophene-2,5-dicarboxylate
CID 4961622
3-Methoxy-5-methylthiophene-2-carboxylic acid
CID 13061857
3-(Difluoromethoxy)thiophene-2-carboxylic acid
CID 15376480
Ethyl 5-(acetylthio)-3-hydroxythiophene-2-carboxylate
CID 54728389

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate (CID 2759855) is methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate is COC(=O)c1sc(C(F)(F)F)cc1O.
What is the InChIKey of methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is FUICUPYQNGFYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O3S/c1-13-6(12)5-3(11)2-4(14-5)7(8,9)10/h2,11H,1H3.
What are the key properties of methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate?
methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 226.17 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2759855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).