1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium

C35H33F7O7S2 — CID 86678061

IUPAC1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium
SMILESO=C(OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H19F7O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-15(19,17(23,24)32(27,28)29)1-2-30-11(25)13-4-9-3-10(5-13)7-14(6-9,8-13)31-12(26)16(20,21)22/h1-15H;9-10H,1-8H2,(H,27,28,29)/q+1;/p-1
InChIKeyRKPPLFVVFAJJND-UHFFFAOYSA-M
MW762.76 g/mol
LogP7.92
Rot. Bonds10

About 1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium

1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium (PubChem CID 86678061) has the molecular formula C35H33F7O7S2 and a molecular weight of 762.76 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium
PubChem CID86678061
Molecular FormulaC35H33F7O7S2
Molecular Weight762.76 g/mol
Exact Mass762.16
IUPAC Name1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium
SMILESO=C(OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H19F7O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-15(19,17(23,24)32(27,28)29)1-2-30-11(25)13-4-9-3-10(5-13)7-14(6-9,8-13)31-12(26)16(20,21)22/h1-15H;9-10H,1-8H2,(H,27,28,29)/q+1;/p-1
InChIKeyRKPPLFVVFAJJND-UHFFFAOYSA-M
XLogP7.92
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.76
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium with MolForge

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Related Compounds

Triphenylsulfonium (3-hydroxytricyclo[3.3.1.13,7]decane-1-methoxycarbonyl)difluoromethane sulfonate
CID 75607088
5,5-Difluoro-5-(phenylsulfonyl)pentyl (3r,5r,7r)-adamantane-1-carboxylate
CID 163297694
Triphenylsulfonium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate
CID 21111909
Triphenylsulfonium 4-hydroxy-1-adamantyloxycarbonyldifluoromethanesulfonate
CID 24755563
Triphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 25229891
Triphenylsulfonium ((1-adamantyl)methoxycarbonyl)difluoromethanesulfonate
CID 44224732
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium
CID 51050702
[[2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112884
TPS-3-OH-Ad-DFMS
CID 66524228
[2,2-Difluoro-1-(triphenyl-lambda4-sulfanyl)ethyl] adamantane-1-carboxylate
CID 67529873
[1-(1-Adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate
CID 68178538
Triphenylsulfonium 1-((3-methacryloyloxyadamantyl)methoxycarbonyl)difluoromethansulfonate
CID 86613394

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium (CID 86678061) is 1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium is O=C(OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium?
The InChIKey is RKPPLFVVFAJJND-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C17H19F7O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-15(19,17(23,24)32(27,28)29)1-2-30-11(25)13-4-9-3-10(5-13)7-14(6-9,8-13)31-12(26)16(20,21)22/h1-15H;9-10H,1-8H2,(H,27,28,29)/q+1;/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium?
1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium has a molecular weight of 762.76 g/mol, XLogP of 7.92, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[3-(2,2,2-trifluoroacetyl)oxyadamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86678061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).