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

C123H122F8O24S8 — CID 157303899

IUPAC2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]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(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(CCOC(=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.C14H18F2O6S.C14H20F2O5S.C13H18F2O6S.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)12(18)22-2-1-13-5-8-3-9(6-13)11(17)10(4-8)7-13;15-14(16,22(18,19)20)12(17)21-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13;14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;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;8-10H,1-7H2,(H,19,20,21);9-11H,1-8H2,(H,18,19,20);8-9,17H,1-7H2,(H,18,19,20);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyBCFKEYGFLOKLJM-UHFFFAOYSA-J
MW2392.82 g/mol
LogP23.47
Rot. Bonds29

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

2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]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 157303899) has the molecular formula C123H122F8O24S8 and a molecular weight of 2392.82 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]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-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium)
PubChem CID157303899
Molecular FormulaC123H122F8O24S8
Molecular Weight2392.82 g/mol
Exact Mass2390.60
IUPAC Name2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]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(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(CCOC(=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.C14H18F2O6S.C14H20F2O5S.C13H18F2O6S.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)12(18)22-2-1-13-5-8-3-9(6-13)11(17)10(4-8)7-13;15-14(16,22(18,19)20)12(17)21-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13;14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;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;8-10H,1-7H2,(H,19,20,21);9-11H,1-8H2,(H,18,19,20);8-9,17H,1-7H2,(H,18,19,20);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyBCFKEYGFLOKLJM-UHFFFAOYSA-J
XLogP23.47
TPSA397.60 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002392.82
LogP ≤ 523.47
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-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]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-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]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-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium) (CID 157303899) is 2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]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-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]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-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]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(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(CCOC(=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-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]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 BCFKEYGFLOKLJM-UHFFFAOYSA-J. The full InChI is InChI=1S/4C18H15S.C14H18F2O6S.C14H20F2O5S.C13H18F2O6S.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)12(18)22-2-1-13-5-8-3-9(6-13)11(17)10(4-8)7-13;15-14(16,22(18,19)20)12(17)21-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13;14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;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;8-10H,1-7H2,(H,19,20,21);9-11H,1-8H2,(H,18,19,20);8-9,17H,1-7H2,(H,18,19,20);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4.
What are the key properties of 2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tetrakis(triphenylsulfanium)?
2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]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 2392.82 g/mol, XLogP of 23.47, 29 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[2-(4-oxo-1-adamantyl)ethoxy]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 157303899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).