2-adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium

C30H33F2O3S2+ — CID 161046822

IUPAC2-adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium
SMILESCC(F)(F)S(=O)(=O)OC1C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H18F2O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(13,14)18(15,16)17-11-9-3-7-2-8(5-9)6-10(11)4-7/h1-15H;7-11H,2-6H2,1H3/q+1;
InChIKeyUBPJBKHCABUPLO-UHFFFAOYSA-N
MW543.72 g/mol
LogP7.55
Rot. Bonds6

About 2-adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium

2-adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium (PubChem CID 161046822) has the molecular formula C30H33F2O3S2+ and a molecular weight of 543.72 g/mol. Its IUPAC name is 2-adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium
PubChem CID161046822
Molecular FormulaC30H33F2O3S2+
Molecular Weight543.72 g/mol
Exact Mass543.18
IUPAC Name2-adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium
SMILESCC(F)(F)S(=O)(=O)OC1C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H18F2O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(13,14)18(15,16)17-11-9-3-7-2-8(5-9)6-10(11)4-7/h1-15H;7-11H,2-6H2,1H3/q+1;
InChIKeyUBPJBKHCABUPLO-UHFFFAOYSA-N
XLogP7.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-Adamantyl benzenesulfonate
CID 101752583
Adamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium
CID 21111911
Triphenylsulfonium ((1-adamantyl)methoxycarbonyl)difluoromethanesulfonate
CID 44224732
[[2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112884
2-Adamantyl 4-(trifluoromethyl)benzenesulfonate
CID 59189162
Triphenylsulfonium 2-(adamantan-1-yl)-1,1-difluoroethane-1-sulfonate
CID 86644963
2-(1-Adamantyloxy)-1,1-difluoroethanesulfonate;formaldehyde;triphenylsulfanium
CID 87123440
1-Adamantylmethyl 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate
CID 87181407
1-Adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium
CID 87183334
Triphenylsulfonium 1-admantylmethyl difluorosulfoacetate
CID 87246911
1-Adamantylmethoxycarbonyl difluoro-(triphenyl-lambda4-sulfanyl)methanesulfonate
CID 87246912
2-(2-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
CID 87421413

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium (CID 161046822) is 2-adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium is CC(F)(F)S(=O)(=O)OC1C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium?
The InChIKey is UBPJBKHCABUPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C12H18F2O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(13,14)18(15,16)17-11-9-3-7-2-8(5-9)6-10(11)4-7/h1-15H;7-11H,2-6H2,1H3/q+1;.
What are the key properties of 2-adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium?
2-adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium has a molecular weight of 543.72 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 1,1-difluoroethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 161046822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).