tert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate

C30H28F3O3PS — CID 10030602

IUPACtert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate
SMILESCC(C)(C)OC(=O)C(C(O)(c1cccs1)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28F3O3PS/c1-28(2,3)36-27(34)26(29(35,30(31,32)33)25-20-13-21-38-25)37(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-21,35H,1-3H3
InChIKeyWEWFEQYFFRFOBB-UHFFFAOYSA-N
MW556.59 g/mol
LogP6.01
Rot. Bonds6

About tert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate

tert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate (PubChem CID 10030602) has the molecular formula C30H28F3O3PS and a molecular weight of 556.59 g/mol. Its IUPAC name is tert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate.

Molecular Properties

Compound Nametert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate
PubChem CID10030602
Molecular FormulaC30H28F3O3PS
Molecular Weight556.59 g/mol
Exact Mass556.14
IUPAC Nametert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate
SMILESCC(C)(C)OC(=O)C(C(O)(c1cccs1)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28F3O3PS/c1-28(2,3)36-27(34)26(29(35,30(31,32)33)25-20-13-21-38-25)37(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-21,35H,1-3H3
InChIKeyWEWFEQYFFRFOBB-UHFFFAOYSA-N
XLogP6.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4,4-trifluoro-3-hydroxy-3-thiophen-2-ylbutan-2-one
CID 71067149
2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate
CID 141178133
1-hydroxy-1,1-dithiophen-2-ylpropan-2-one
CID 23553455
tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate
CID 162549928
2-methyl-2-thiophen-2-ylpropanoic acid;hydrochloride
CID 67842906
(1R)-1-phenyl-1-thiophen-2-ylethanol
CID 674763
2-methylbut-3-yn-2-yl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 15752893
3,3-difluoro-4-phenylmethoxy-2-thiophen-2-ylpent-4-en-2-ol
CID 25242045
5-O-tert-butyl 1-O-ethyl 2-methyl-3-oxo-4-(triphenyl-λ5-phosphanylidene)pentanedioate
CID 11005654
tert-butyl 3-oxo-2-(triphenyl-lambda5-phosphanylidene)hept-6-enoate
CID 14780260
tert-butyl 2-oxo-2-(2-thiophen-2-ylethylamino)acetate
CID 115141760
bromomethane;2-hydroxy-2,2-dithiophen-2-ylacetate
CID 19968462

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate?
The IUPAC name of tert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate (CID 10030602) is tert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate.
What is the SMILES notation for tert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate?
The canonical SMILES for tert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate is CC(C)(C)OC(=O)C(C(O)(c1cccs1)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate?
The InChIKey is WEWFEQYFFRFOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3O3PS/c1-28(2,3)36-27(34)26(29(35,30(31,32)33)25-20-13-21-38-25)37(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-21,35H,1-3H3.
What are the key properties of tert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate?
tert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate has a molecular weight of 556.59 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4,4-trifluoro-3-hydroxy-3-thiophen-2-yl-2-(triphenyl-λ5-phosphanylidene)butanoate is sourced from PubChem (CID 10030602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).