2,2-difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium

C32H34F3O2S+ — CID 157062680

IUPAC2,2-difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium
SMILESCC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Fc1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C18H14FS.C14H20F2O2/c19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h1-14H;9-11H,2-8H2,1H3/q+1;
InChIKeyABMWPVGYBCKGIO-UHFFFAOYSA-N
MW539.68 g/mol
LogP8.32
Rot. Bonds6

About 2,2-difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium

2,2-difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium (PubChem CID 157062680) has the molecular formula C32H34F3O2S+ and a molecular weight of 539.68 g/mol. Its IUPAC name is 2,2-difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2,2-difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium
PubChem CID157062680
Molecular FormulaC32H34F3O2S+
Molecular Weight539.68 g/mol
Exact Mass539.22
IUPAC Name2,2-difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium
SMILESCC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Fc1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C18H14FS.C14H20F2O2/c19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h1-14H;9-11H,2-8H2,1H3/q+1;
InChIKeyABMWPVGYBCKGIO-UHFFFAOYSA-N
XLogP8.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-Difluoro-5-(phenylsulfonyl)pentyl (3r,5r,7r)-adamantane-1-carboxylate
CID 163297694
Triphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 25229891
Triphenylsulfonium ((1-adamantyl)methoxycarbonyl)difluoromethanesulfonate
CID 44224732
[[2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112884
1-Adamantylmethyl 2,2-difluoro-3-(triphenyl-lambda4-sulfanyl)propanoate
CID 66899081
[2,2-Difluoro-1-(triphenyl-lambda4-sulfanyl)ethyl] adamantane-1-carboxylate
CID 67529873
4-Tert-butylphenyldiphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 86632755
Triphenylsulfonium 2-(4-adamantanone-1-carbonyloxy)-1,1-difluoroethanesulfonate
CID 86632757
Triphenylsulfonium 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-trifluoromethylpropane-1-sulfonate
CID 86644255
Triphenylsulfonium 2-(2-adamantane-1-yl-acetoxy)-3,3,3-trifluoro-2-trifluoromethylpropane-1-sulfonate
CID 86644257
3-(1-Adamantanecarbonyl)oxy-1,1-bis(trifluoromethanesulfonyl)butane triphenylsulfonium salt
CID 86652132
Tris(p-t-butylphenyl)sulfonium 4-(cyclohexylcarbonyloxy)-1,1,2-trifluorobutanesulfonate
CID 86673633

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium?
The IUPAC name of 2,2-difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium (CID 157062680) is 2,2-difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium.
What is the SMILES notation for 2,2-difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium?
The canonical SMILES for 2,2-difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium is CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Fc1cccc([S+](c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2,2-difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium?
The InChIKey is ABMWPVGYBCKGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FS.C14H20F2O2/c19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h1-14H;9-11H,2-8H2,1H3/q+1;.
What are the key properties of 2,2-difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium?
2,2-difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium has a molecular weight of 539.68 g/mol, XLogP of 8.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl adamantane-1-carboxylate;(3-fluorophenyl)-diphenylsulfanium is sourced from PubChem (CID 157062680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).