6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium

C27H25F4OS+ — CID 157337896

IUPAC6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium
SMILESO=C1CC2CC1C(C(F)(F)C(F)F)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H10F4O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-8(11)9(12,13)6-2-4-1-5(6)7(14)3-4/h1-15H;4-6,8H,1-3H2/q+1;
InChIKeyBGBBREAQQZWNRU-UHFFFAOYSA-N
MW473.56 g/mol
LogP7.28
Rot. Bonds5

About 6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium

6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium (PubChem CID 157337896) has the molecular formula C27H25F4OS+ and a molecular weight of 473.56 g/mol. Its IUPAC name is 6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium.

Molecular Properties

Compound Name6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium
PubChem CID157337896
Molecular FormulaC27H25F4OS+
Molecular Weight473.56 g/mol
Exact Mass473.16
IUPAC Name6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium
SMILESO=C1CC2CC1C(C(F)(F)C(F)F)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H10F4O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-8(11)9(12,13)6-2-4-1-5(6)7(14)3-4/h1-15H;4-6,8H,1-3H2/q+1;
InChIKeyBGBBREAQQZWNRU-UHFFFAOYSA-N
XLogP7.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;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

(4-hydroxyphenyl)-diphenylsulfanium;4-(1,1,2,2-tetrafluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 157069609
(1S,3R,6R,8R)-tricyclo[4.3.1.03,8]decan-4-one
CID 98059163
2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
CID 87756710
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824
2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium
CID 87180676
bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium
CID 139203165
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide
CID 86043947
bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172792663
2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate
CID 87186528
cis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one
CID 101134635
4-(2,2-difluoroethyl)tetracyclo[6.2.1.13,6.02,7]dodecane;bis(triphenylsulfanium)
CID 159391182
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium?
The IUPAC name of 6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium (CID 157337896) is 6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium.
What is the SMILES notation for 6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium?
The canonical SMILES for 6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium is O=C1CC2CC1C(C(F)(F)C(F)F)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium?
The InChIKey is BGBBREAQQZWNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C9H10F4O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-8(11)9(12,13)6-2-4-1-5(6)7(14)3-4/h1-15H;4-6,8H,1-3H2/q+1;.
What are the key properties of 6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium?
6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium has a molecular weight of 473.56 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptan-2-one;triphenylsulfanium is sourced from PubChem (CID 157337896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).