adamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium

C31H33F3O2S — CID 161046367

IUPACadamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium
SMILESCC(F)(F)F.O=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C11H16O2.C2H3F3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-2(3,4)5/h1-15H;7-9H,1-6H2,(H,12,13);1H3/q+1;;/p-1
InChIKeyUBNYIYVXKVQQLK-UHFFFAOYSA-M
MW526.66 g/mol
LogP7.30
Rot. Bonds4

About adamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium

adamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium (PubChem CID 161046367) has the molecular formula C31H33F3O2S and a molecular weight of 526.66 g/mol. Its IUPAC name is adamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium.

Molecular Properties

Compound Nameadamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium
PubChem CID161046367
Molecular FormulaC31H33F3O2S
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Nameadamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium
SMILESCC(F)(F)F.O=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C11H16O2.C2H3F3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-2(3,4)5/h1-15H;7-9H,1-6H2,(H,12,13);1H3/q+1;;/p-1
InChIKeyUBNYIYVXKVQQLK-UHFFFAOYSA-M
XLogP7.30
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 57.30
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
Methyl 4-phenylsulfanylbicyclo[2.2.2]octane-1-carboxylate
CID 59868071
(4-Methylphenyl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 22345000
2,2,3,3,4,4,5-Heptafluorooctanoate;triphenylsulfanium
CID 22345035
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoate;tris(4-methylphenyl)sulfanium
CID 22345043
Diphenyl-(2,4,6-trimethylphenyl)sulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 23018915
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
(Triphenyl-lambda4-sulfanyl) 3,3,3-trifluoro-2,2-diphenylpropanoate
CID 69259562

Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium?
The IUPAC name of adamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium (CID 161046367) is adamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium.
What is the SMILES notation for adamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium?
The canonical SMILES for adamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium is CC(F)(F)F.O=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of adamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium?
The InChIKey is UBNYIYVXKVQQLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C11H16O2.C2H3F3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-2(3,4)5/h1-15H;7-9H,1-6H2,(H,12,13);1H3/q+1;;/p-1.
What are the key properties of adamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium?
adamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium has a molecular weight of 526.66 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carboxylate;1,1,1-trifluoroethane;triphenylsulfanium is sourced from PubChem (CID 161046367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).