methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)propanoate

C15H13F3O3S — CID 623198

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)propanoate
SMILESCOC(=O)C(O)(c1sc(-c2ccccc2)cc1C)C(F)(F)F
InChIInChI=1S/C15H13F3O3S/c1-9-8-11(10-6-4-3-5-7-10)22-12(9)14(20,13(19)21-2)15(16,17)18/h3-8,20H,1-2H3
InChIKeyWJMNPZPGNHYONZ-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.65
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)propanoate (PubChem CID 623198) has the molecular formula C15H13F3O3S and a molecular weight of 330.33 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)propanoate
PubChem CID623198
Molecular FormulaC15H13F3O3S
Molecular Weight330.33 g/mol
Exact Mass330.05
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)propanoate
SMILESCOC(=O)C(O)(c1sc(-c2ccccc2)cc1C)C(F)(F)F
InChIInChI=1S/C15H13F3O3S/c1-9-8-11(10-6-4-3-5-7-10)22-12(9)14(20,13(19)21-2)15(16,17)18/h3-8,20H,1-2H3
InChIKeyWJMNPZPGNHYONZ-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)propanoate (CID 623198) is methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)propanoate is COC(=O)C(O)(c1sc(-c2ccccc2)cc1C)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)propanoate?
The InChIKey is WJMNPZPGNHYONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O3S/c1-9-8-11(10-6-4-3-5-7-10)22-12(9)14(20,13(19)21-2)15(16,17)18/h3-8,20H,1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)propanoate has a molecular weight of 330.33 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-5-phenylthiophen-2-yl)propanoate is sourced from PubChem (CID 623198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).