1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium

C33H34F5O2S+ — CID 157152627

IUPAC1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium
SMILESCC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H19F5O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14/h1-15H;8-11H,2-7H2,1H3/q+1;
InChIKeyALKVWPSMZDWRKC-UHFFFAOYSA-N
MW589.69 g/mol
LogP9.11
Rot. Bonds6

About 1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium

1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium (PubChem CID 157152627) has the molecular formula C33H34F5O2S+ and a molecular weight of 589.69 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium
PubChem CID157152627
Molecular FormulaC33H34F5O2S+
Molecular Weight589.69 g/mol
Exact Mass589.22
IUPAC Name1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium
SMILESCC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H19F5O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14/h1-15H;8-11H,2-7H2,1H3/q+1;
InChIKeyALKVWPSMZDWRKC-UHFFFAOYSA-N
XLogP9.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 59.11
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

(3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one
CID 139041866
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 1,1,3,3,3-pentafluoro-2-(3-methacryloyloxy-adamantane-1-carbonyloxy)-propane-1-sulfonate
CID 86639512
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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium?
The IUPAC name of 1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium (CID 157152627) is 1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium.
What is the SMILES notation for 1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium?
The canonical SMILES for 1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium is CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium?
The InChIKey is ALKVWPSMZDWRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C15H19F5O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14/h1-15H;8-11H,2-7H2,1H3/q+1;.
What are the key properties of 1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium?
1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium has a molecular weight of 589.69 g/mol, XLogP of 9.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;triphenylsulfanium is sourced from PubChem (CID 157152627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).