2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium

C27H25F3O2S — CID 158892039

IUPAC2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium
SMILESO=C([O-])C1(C(F)(F)F)CC2CCC1C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H11F3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-9(11,12)8(7(13)14)4-5-1-2-6(8)3-5/h1-15H;5-6H,1-4H2,(H,13,14)/q+1;/p-1
InChIKeyJEJAHXGBEMHYAH-UHFFFAOYSA-M
MW470.56 g/mol
LogP5.89
Rot. Bonds4

About 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium

2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium (PubChem CID 158892039) has the molecular formula C27H25F3O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium
PubChem CID158892039
Molecular FormulaC27H25F3O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC Name2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium
SMILESO=C([O-])C1(C(F)(F)F)CC2CCC1C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H11F3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-9(11,12)8(7(13)14)4-5-1-2-6(8)3-5/h1-15H;5-6H,1-4H2,(H,13,14)/q+1;/p-1
InChIKeyJEJAHXGBEMHYAH-UHFFFAOYSA-M
XLogP5.89
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium 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-Difluoroethyl adamantane-1-carboxylate;triphenylsulfanium
CID 87433778
2-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-lambda4-sulfane
CID 87656005
2-[2-(2-Bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-lambda4-sulfane
CID 87657524
Triphenylsulfonium 2-trifluoromethylbicyclo[2,2,1]hepta-5-ene-2-carboxylate
CID 131735527
[Tris(4-fluorophenyl)-lambda4-sulfanyl] adamantane-1-carboxylate
CID 140154398
[Phenyl-bis(2,4,6-trifluorophenyl)-lambda4-sulfanyl] adamantane-1-carboxylate
CID 140289801
[Diphenyl-(2,4,6-trifluorophenyl)-lambda4-sulfanyl] adamantane-1-carboxylate
CID 140289846
[(4-Fluorophenyl)-diphenyl-lambda4-sulfanyl] adamantane-1-carboxylate
CID 140289879
[Bis(4-fluorophenyl)-phenyl-lambda4-sulfanyl] adamantane-1-carboxylate
CID 140290314
(Triphenyl-lambda4-sulfanyl) 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 140761205
4-(Trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;triphenylsulfanium
CID 157115644
Adamantane-1-carboxylate;2,2,2-trifluoroacetate;tris(triphenylsulfanium)
CID 158195466

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium?
The IUPAC name of 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium (CID 158892039) is 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium.
What is the SMILES notation for 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium?
The canonical SMILES for 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium is O=C([O-])C1(C(F)(F)F)CC2CCC1C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium?
The InChIKey is JEJAHXGBEMHYAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C9H11F3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-9(11,12)8(7(13)14)4-5-1-2-6(8)3-5/h1-15H;5-6H,1-4H2,(H,13,14)/q+1;/p-1.
What are the key properties of 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium?
2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium has a molecular weight of 470.56 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;triphenylsulfanium is sourced from PubChem (CID 158892039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).