4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid

C23H19F3O2S3 — CID 88768344

IUPAC4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid
SMILESO=C(O)CC(C(F)(F)F)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C23H19F3O2S3/c24-22(25,26)20(16-21(27)28)23(29-17-10-4-1-5-11-17,30-18-12-6-2-7-13-18)31-19-14-8-3-9-15-19/h1-15,20H,16H2,(H,27,28)
InChIKeyFOGUPKQNQLFOIZ-UHFFFAOYSA-N
MW480.60 g/mol
LogP7.67
Rot. Bonds9

About 4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid

4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid (PubChem CID 88768344) has the molecular formula C23H19F3O2S3 and a molecular weight of 480.60 g/mol. Its IUPAC name is 4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid
PubChem CID88768344
Molecular FormulaC23H19F3O2S3
Molecular Weight480.60 g/mol
Exact Mass480.05
IUPAC Name4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid
SMILESO=C(O)CC(C(F)(F)F)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C23H19F3O2S3/c24-22(25,26)20(16-21(27)28)23(29-17-10-4-1-5-11-17,30-18-12-6-2-7-13-18)31-19-14-8-3-9-15-19/h1-15,20H,16H2,(H,27,28)
InChIKeyFOGUPKQNQLFOIZ-UHFFFAOYSA-N
XLogP7.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid 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-(trifluoromethyl)butanoic acid
CID 2782190
(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one
CID 71347290
3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 62395244
4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid
CID 82534716
3-benzamido-4,4,4-trifluorobutanoic acid
CID 3487458
4,4,4-trifluoro-3-phenylsulfanylbutan-1-ol
CID 102489892
1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 102440575
3,4,4,4-tetrafluorobutanoic acid
CID 83856312
trifluoromethylsulfanylbenzene;hydrate
CID 174995188
3-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]-4-phenylbutanoic acid
CID 19938440
S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate
CID 72546471

Frequently Asked Questions

What is the IUPAC name of 4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid?
The IUPAC name of 4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid (CID 88768344) is 4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid?
The canonical SMILES for 4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid is O=C(O)CC(C(F)(F)F)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid?
The InChIKey is FOGUPKQNQLFOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O2S3/c24-22(25,26)20(16-21(27)28)23(29-17-10-4-1-5-11-17,30-18-12-6-2-7-13-18)31-19-14-8-3-9-15-19/h1-15,20H,16H2,(H,27,28).
What are the key properties of 4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid?
4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid has a molecular weight of 480.60 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 88768344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).