bicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate

C24H17F3O2S2 — CID 87247828

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1cc2ccc1-2.c1ccc([S+](c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C16H13S2.C6H4.C2HF3O2/c1-3-8-14(9-4-1)18(16-12-7-13-17-16)15-10-5-2-6-11-15;1-2-6-4-3-5(1)6;3-2(4,5)1(6)7/h1-13H;1-4H;(H,6,7)/q+1;;/p-1
InChIKeyZTLNUWGCPIWJAW-UHFFFAOYSA-M
MW458.53 g/mol
LogP5.81
Rot. Bonds3

About bicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate

bicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate (PubChem CID 87247828) has the molecular formula C24H17F3O2S2 and a molecular weight of 458.53 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate
PubChem CID87247828
Molecular FormulaC24H17F3O2S2
Molecular Weight458.53 g/mol
Exact Mass458.06
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1cc2ccc1-2.c1ccc([S+](c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C16H13S2.C6H4.C2HF3O2/c1-3-8-14(9-4-1)18(16-12-7-13-17-16)15-10-5-2-6-11-15;1-2-6-4-3-5(1)6;3-2(4,5)1(6)7/h1-13H;1-4H;(H,6,7)/q+1;;/p-1
InChIKeyZTLNUWGCPIWJAW-UHFFFAOYSA-M
XLogP5.81
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate 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

2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
CID 87756710
bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172792663
2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium
CID 172859451
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172778932
phenylphosphanium;2,2,2-trifluoroacetate
CID 162300055
bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium)
CID 175756801
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate;triphenylsulfanium
CID 22345006
bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172836354
diphenyl-(4-thiophen-2-ylphenyl)sulfanium chloride
CID 172791723
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
bis(1,1'-biphenyl);carbonate
CID 23514328
diphenyl(dipyridin-4-yl)silane;tetrakis(rhodium(2+));octakis(2,2,2-trifluoroacetate)
CID 139133010

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate (CID 87247828) is bicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.c1cc2ccc1-2.c1ccc([S+](c2ccccc2)c2cccs2)cc1.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate?
The InChIKey is ZTLNUWGCPIWJAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13S2.C6H4.C2HF3O2/c1-3-8-14(9-4-1)18(16-12-7-13-17-16)15-10-5-2-6-11-15;1-2-6-4-3-5(1)6;3-2(4,5)1(6)7/h1-13H;1-4H;(H,6,7)/q+1;;/p-1.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate?
bicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate has a molecular weight of 458.53 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;diphenyl(thiophen-2-yl)sulfanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87247828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).