1,1,2,2-tetrafluoro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]adamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium

C39H44F4O8S2 — CID 86678056

IUPAC1,1,2,2-tetrafluoro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]adamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium
SMILESCC(C)(C)OC(=O)COC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H30F4O8S.C18H15S/c1-17(2,3)33-15(26)11-32-19-9-13-6-14(10-19)8-18(7-13,12-19)16(27)31-5-4-20(22,23)21(24,25)34(28,29)30;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-14H,4-12H2,1-3H3,(H,28,29,30);1-15H/q;+1/p-1
InChIKeyLAKCOOUUTPYZBH-UHFFFAOYSA-M
MW780.90 g/mol
LogP8.17
Rot. Bonds12

About 1,1,2,2-tetrafluoro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]adamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium

1,1,2,2-tetrafluoro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]adamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium (PubChem CID 86678056) has the molecular formula C39H44F4O8S2 and a molecular weight of 780.90 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]adamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]adamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium
PubChem CID86678056
Molecular FormulaC39H44F4O8S2
Molecular Weight780.90 g/mol
Exact Mass780.24
IUPAC Name1,1,2,2-tetrafluoro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]adamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium
SMILESCC(C)(C)OC(=O)COC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H30F4O8S.C18H15S/c1-17(2,3)33-15(26)11-32-19-9-13-6-14(10-19)8-18(7-13,12-19)16(27)31-5-4-20(22,23)21(24,25)34(28,29)30;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-14H,4-12H2,1-3H3,(H,28,29,30);1-15H/q;+1/p-1
InChIKeyLAKCOOUUTPYZBH-UHFFFAOYSA-M
XLogP8.17
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.90
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]adamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]adamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium (CID 86678056) is 1,1,2,2-tetrafluoro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]adamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]adamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]adamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium is CC(C)(C)OC(=O)COC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]adamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium?
The InChIKey is LAKCOOUUTPYZBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H30F4O8S.C18H15S/c1-17(2,3)33-15(26)11-32-19-9-13-6-14(10-19)8-18(7-13,12-19)16(27)31-5-4-20(22,23)21(24,25)34(28,29)30;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-14H,4-12H2,1-3H3,(H,28,29,30);1-15H/q;+1/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]adamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium?
1,1,2,2-tetrafluoro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]adamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium has a molecular weight of 780.90 g/mol, XLogP of 8.17, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]adamantane-1-carbonyl]oxybutane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86678056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).