2-adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium

C30H31F2O5S2+ — CID 157160593

IUPAC2-adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium
SMILESO=C(OC1C2CC3CC(C2)CC1C3)OS(=O)(=O)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H16F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-11(14)20(16,17)19-12(15)18-10-8-2-6-1-7(4-8)5-9(10)3-6/h1-15H;6-11H,1-5H2/q+1;
InChIKeyAMICEFZZIQUNPS-UHFFFAOYSA-N
MW573.70 g/mol
LogP7.30
Rot. Bonds6

About 2-adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium

2-adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium (PubChem CID 157160593) has the molecular formula C30H31F2O5S2+ and a molecular weight of 573.70 g/mol. Its IUPAC name is 2-adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium
PubChem CID157160593
Molecular FormulaC30H31F2O5S2+
Molecular Weight573.70 g/mol
Exact Mass573.16
IUPAC Name2-adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium
SMILESO=C(OC1C2CC3CC(C2)CC1C3)OS(=O)(=O)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H16F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-11(14)20(16,17)19-12(15)18-10-8-2-6-1-7(4-8)5-9(10)3-6/h1-15H;6-11H,1-5H2/q+1;
InChIKeyAMICEFZZIQUNPS-UHFFFAOYSA-N
XLogP7.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Triphenylsulfonium 4-hydroxy-1-adamantyloxycarbonyldifluoromethanesulfonate
CID 24755563
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-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
CID 87118508
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
1,1-Difluoro-2-[(1-hydroxy-2-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium
CID 87205464
(4-Oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium
CID 87232334
Triphenylsulfonium 1-admantylmethyl difluorosulfoacetate
CID 87246911
1-Adamantylmethoxycarbonyl difluoro-(triphenyl-lambda4-sulfanyl)methanesulfonate
CID 87246912
(3-Hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium
CID 87285431

Frequently Asked Questions

What is the IUPAC name of 2-adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium (CID 157160593) is 2-adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium is O=C(OC1C2CC3CC(C2)CC1C3)OS(=O)(=O)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The InChIKey is AMICEFZZIQUNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C12H16F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-11(14)20(16,17)19-12(15)18-10-8-2-6-1-7(4-8)5-9(10)3-6/h1-15H;6-11H,1-5H2/q+1;.
What are the key properties of 2-adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
2-adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium has a molecular weight of 573.70 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyloxycarbonyl difluoromethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 157160593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).