1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one

C21H15F3OS3 — CID 71347290

IUPAC1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one
SMILESO=C(C(F)(F)F)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H15F3OS3/c22-20(23,24)19(25)21(26-16-10-4-1-5-11-16,27-17-12-6-2-7-13-17)28-18-14-8-3-9-15-18/h1-15H
InChIKeyGERNFIVXMAAEIU-UHFFFAOYSA-N
MW436.55 g/mol
LogP7.15
Rot. Bonds7

About 1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one

1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one (PubChem CID 71347290) has the molecular formula C21H15F3OS3 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one
PubChem CID71347290
Molecular FormulaC21H15F3OS3
Molecular Weight436.55 g/mol
Exact Mass436.02
IUPAC Name1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one
SMILESO=C(C(F)(F)F)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H15F3OS3/c22-20(23,24)19(25)21(26-16-10-4-1-5-11-16,27-17-12-6-2-7-13-17)28-18-14-8-3-9-15-18/h1-15H
InChIKeyGERNFIVXMAAEIU-UHFFFAOYSA-N
XLogP7.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one 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

trifluoromethylsulfanylbenzene;hydrate
CID 174995188
(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanylbenzene
CID 12780693
2-phenyl-2,2-bis(phenylsulfanyl)acetic acid
CID 59940318
4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid
CID 88768344
phenylsulfanylmethyl 2,2,2-trifluoroacetate
CID 13452215
ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate
CID 13499024
phenylphosphanium;2,2,2-trifluoroacetate
CID 162300055
phenol;tris(2,2,2-trifluoroacetic acid)
CID 174054747
(E)-1,1-difluoro-4-phenyl-1-phenylsulfanylbut-3-en-2-ol
CID 11358302
2,2,2-trifluoroacetate;triphenyl-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)phosphanium
CID 10097977
2-methyl-2-phenylsulfanylpentan-3-one
CID 13353123
N-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane
CID 143612813

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one (CID 71347290) is 1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one is O=C(C(F)(F)F)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one?
The InChIKey is GERNFIVXMAAEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3OS3/c22-20(23,24)19(25)21(26-16-10-4-1-5-11-16,27-17-12-6-2-7-13-17)28-18-14-8-3-9-15-18/h1-15H.
What are the key properties of 1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one?
1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one has a molecular weight of 436.55 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3,3,3-tris(phenylsulfanyl)propan-2-one is sourced from PubChem (CID 71347290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).