5,5-difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium

C36H43F2O2S+ — CID 158707545

IUPAC5,5-difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium
SMILESCCC(F)(F)CCCCOC(=O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H28F2O2.C18H15S/c1-2-18(19,20)5-3-4-6-22-16(21)17-10-13-7-14(11-17)9-15(8-13)12-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-15H,2-12H2,1H3;1-15H/q;+1
InChIKeyIIHOYEIZSDYXCB-UHFFFAOYSA-N
MW577.80 g/mol
LogP9.74
Rot. Bonds10

About 5,5-difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium

5,5-difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium (PubChem CID 158707545) has the molecular formula C36H43F2O2S+ and a molecular weight of 577.80 g/mol. Its IUPAC name is 5,5-difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name5,5-difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium
PubChem CID158707545
Molecular FormulaC36H43F2O2S+
Molecular Weight577.80 g/mol
Exact Mass577.29
IUPAC Name5,5-difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium
SMILESCCC(F)(F)CCCCOC(=O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H28F2O2.C18H15S/c1-2-18(19,20)5-3-4-6-22-16(21)17-10-13-7-14(11-17)9-15(8-13)12-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-15H,2-12H2,1H3;1-15H/q;+1
InChIKeyIIHOYEIZSDYXCB-UHFFFAOYSA-N
XLogP9.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.80
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
(Triphenyl-lambda4-sulfanyl) 3,3,3-trifluoro-2,2-diphenylpropanoate
CID 69259562
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-difluoro-2-(3-methacryloyloxy-adamantane-1-carbonyloxy)-ethane-1-sulfonate
CID 86640941
Triphenylsulfonium 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-trifluoromethylpropane-1-sulfonate
CID 86644255

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium?
The IUPAC name of 5,5-difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium (CID 158707545) is 5,5-difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium.
What is the SMILES notation for 5,5-difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium?
The canonical SMILES for 5,5-difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium is CCC(F)(F)CCCCOC(=O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5,5-difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium?
The InChIKey is IIHOYEIZSDYXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2O2.C18H15S/c1-2-18(19,20)5-3-4-6-22-16(21)17-10-13-7-14(11-17)9-15(8-13)12-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-15H,2-12H2,1H3;1-15H/q;+1.
What are the key properties of 5,5-difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium?
5,5-difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium has a molecular weight of 577.80 g/mol, XLogP of 9.74, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoroheptyl adamantane-1-carboxylate;triphenylsulfanium is sourced from PubChem (CID 158707545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).