2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)

C120H120F8O24S8 — CID 157263546

IUPAC2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)
SMILESO=C(OC12CC3CC(C1)C(O)C(C3)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15S.C12H16F2O7S.2C12H16F2O6S.C12H16F2O5S/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,22(18,19)20)8(15)21-11-3-7-1-9(16,5-11)4-10(17,2-7)6-11;13-12(14,21(17,18)19)9(15)20-11-4-7-1-8(5-11)3-10(16,2-7)6-11;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12(14,20(16,17)18)10(15)19-11-4-7-1-8(5-11)3-9(2-7)6-11/h4*1-15H;7,16-17H,1-6H2,(H,18,19,20);7-8,16H,1-6H2,(H,17,18,19);6-9,15H,1-5H2,(H,17,18,19);7-9H,1-6H2,(H,16,17,18)/q4*+1;;;;/p-4
InChIKeyAXSVUVDIAOGLGG-UHFFFAOYSA-J
MW2354.78 g/mol
LogP21.99
Rot. Bonds24

About 2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)

2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) (PubChem CID 157263546) has the molecular formula C120H120F8O24S8 and a molecular weight of 2354.78 g/mol. Its IUPAC name is 2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Name2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)
PubChem CID157263546
Molecular FormulaC120H120F8O24S8
Molecular Weight2354.78 g/mol
Exact Mass2352.58
IUPAC Name2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)
SMILESO=C(OC12CC3CC(C1)C(O)C(C3)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15S.C12H16F2O7S.2C12H16F2O6S.C12H16F2O5S/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,22(18,19)20)8(15)21-11-3-7-1-9(16,5-11)4-10(17,2-7)6-11;13-12(14,21(17,18)19)9(15)20-11-4-7-1-8(5-11)3-10(16,2-7)6-11;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12(14,20(16,17)18)10(15)19-11-4-7-1-8(5-11)3-9(2-7)6-11/h4*1-15H;7,16-17H,1-6H2,(H,18,19,20);7-8,16H,1-6H2,(H,17,18,19);6-9,15H,1-5H2,(H,17,18,19);7-9H,1-6H2,(H,16,17,18)/q4*+1;;;;/p-4
InChIKeyAXSVUVDIAOGLGG-UHFFFAOYSA-J
XLogP21.99
TPSA414.92 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002354.78
LogP ≤ 521.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)?
The IUPAC name of 2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) (CID 157263546) is 2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium).
What is the SMILES notation for 2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)?
The canonical SMILES for 2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) is O=C(OC12CC3CC(C1)C(O)C(C3)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)?
The InChIKey is AXSVUVDIAOGLGG-UHFFFAOYSA-J. The full InChI is InChI=1S/4C18H15S.C12H16F2O7S.2C12H16F2O6S.C12H16F2O5S/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,22(18,19)20)8(15)21-11-3-7-1-9(16,5-11)4-10(17,2-7)6-11;13-12(14,21(17,18)19)9(15)20-11-4-7-1-8(5-11)3-10(16,2-7)6-11;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12(14,20(16,17)18)10(15)19-11-4-7-1-8(5-11)3-9(2-7)6-11/h4*1-15H;7,16-17H,1-6H2,(H,18,19,20);7-8,16H,1-6H2,(H,17,18,19);6-9,15H,1-5H2,(H,17,18,19);7-9H,1-6H2,(H,16,17,18)/q4*+1;;;;/p-4.
What are the key properties of 2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)?
2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) has a molecular weight of 2354.78 g/mol, XLogP of 21.99, 24 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;2-[(3,5-dihydroxy-1-adamantyl)oxy]-1,1-difluoro-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 157263546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).