2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium)

C122H120F8O24S8 — CID 157124361

IUPAC2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium)
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2C3CC(CC13)C2OC(=O)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.C14H20F2O6S.C13H16F2O6S.C13H18F2O5S.C10H10F2O7S/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,23(19,20)21)11(18)22-8-13-4-9-1-10(5-13)3-12(2-9,6-13)7-17;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6/h4*1-15H;9-10,17H,1-8H2,(H,19,20,21);7-9H,1-6H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyAIINWJGUZLRCSX-UHFFFAOYSA-J
MW2378.80 g/mol
LogP22.94
Rot. Bonds28

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium)

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium) (PubChem CID 157124361) has the molecular formula C122H120F8O24S8 and a molecular weight of 2378.80 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium)
PubChem CID157124361
Molecular FormulaC122H120F8O24S8
Molecular Weight2378.80 g/mol
Exact Mass2376.58
IUPAC Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium)
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2C3CC(CC13)C2OC(=O)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.C14H20F2O6S.C13H16F2O6S.C13H18F2O5S.C10H10F2O7S/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,23(19,20)21)11(18)22-8-13-4-9-1-10(5-13)3-12(2-9,6-13)7-17;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6/h4*1-15H;9-10,17H,1-8H2,(H,19,20,21);7-9H,1-6H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyAIINWJGUZLRCSX-UHFFFAOYSA-J
XLogP22.94
TPSA397.60 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002378.80
LogP ≤ 522.94
H-Bond Donors ≤ 51
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-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium)?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium) (CID 157124361) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium).
What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium)?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium) is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2C3CC(CC13)C2OC(=O)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-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium)?
The InChIKey is AIINWJGUZLRCSX-UHFFFAOYSA-J. The full InChI is InChI=1S/4C18H15S.C14H20F2O6S.C13H16F2O6S.C13H18F2O5S.C10H10F2O7S/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,23(19,20)21)11(18)22-8-13-4-9-1-10(5-13)3-12(2-9,6-13)7-17;14-13(15,22(18,19)20)11(17)21-6-12-3-7-1-8(4-12)10(16)9(2-7)5-12;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6/h4*1-15H;9-10,17H,1-8H2,(H,19,20,21);7-9H,1-6H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4.
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium)?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium) has a molecular weight of 2378.80 g/mol, XLogP of 22.94, 28 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)methoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 157124361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).