sodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride

C119H124ClF8NaO23S8 — CID 158036859

IUPACsodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride
SMILESC.C.C.Cc1ccc(OC23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.Cc1ccccc1.O=C(O)C(F)(F)S(=O)(=O)[O-].O=C(O)C(F)(F)SOO[O-].O=C(O)C(F)(F)SOO[O-].OCC12CC3CC(CC(O)(C3)C1)C2.[Cl-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H24F2O6S.4C18H15S.C11H18O2.C7H8.3C2H2F2O5S.3CH4.ClH.Na/c1-13-2-4-16(5-3-13)26-19-9-14-6-15(10-19)8-18(7-14,11-19)12-25-17(23)20(21,22)29-28-27-24;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10;1-7-5-3-2-4-6-7;3-2(4,1(5)6)10(7,8)9;2*3-2(4,1(5)6)10-9-8-7;;;;;/h2-5,14-15,24H,6-12H2,1H3;4*1-15H;8-9,12-13H,1-7H2;2-6H,1H3;(H,5,6)(H,7,8,9);2*7H,(H,5,6);3*1H4;1H;/q;4*+1;;;;;;;;;;+1/p-5
InChIKeyYFUGAXOTQFFNTC-UHFFFAOYSA-I
MW2389.24 g/mol
LogP20.35
Rot. Bonds31

About sodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride

sodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride (PubChem CID 158036859) has the molecular formula C119H124ClF8NaO23S8 and a molecular weight of 2389.24 g/mol. Its IUPAC name is sodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride.

Molecular Properties

Compound Namesodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride
PubChem CID158036859
Molecular FormulaC119H124ClF8NaO23S8
Molecular Weight2389.24 g/mol
Exact Mass2386.58
IUPAC Namesodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride
SMILESC.C.C.Cc1ccc(OC23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.Cc1ccccc1.O=C(O)C(F)(F)S(=O)(=O)[O-].O=C(O)C(F)(F)SOO[O-].O=C(O)C(F)(F)SOO[O-].OCC12CC3CC(CC(O)(C3)C1)C2.[Cl-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H24F2O6S.4C18H15S.C11H18O2.C7H8.3C2H2F2O5S.3CH4.ClH.Na/c1-13-2-4-16(5-3-13)26-19-9-14-6-15(10-19)8-18(7-14,11-19)12-25-17(23)20(21,22)29-28-27-24;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10;1-7-5-3-2-4-6-7;3-2(4,1(5)6)10(7,8)9;2*3-2(4,1(5)6)10-9-8-7;;;;;/h2-5,14-15,24H,6-12H2,1H3;4*1-15H;8-9,12-13H,1-7H2;2-6H,1H3;(H,5,6)(H,7,8,9);2*7H,(H,5,6);3*1H4;1H;/q;4*+1;;;;;;;;;;+1/p-5
InChIKeyYFUGAXOTQFFNTC-UHFFFAOYSA-I
XLogP20.35
TPSA369.65 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds31
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002389.24
LogP ≤ 520.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze sodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride?
The IUPAC name of sodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride (CID 158036859) is sodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride.
What is the SMILES notation for sodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride?
The canonical SMILES for sodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride is C.C.C.Cc1ccc(OC23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.Cc1ccccc1.O=C(O)C(F)(F)S(=O)(=O)[O-].O=C(O)C(F)(F)SOO[O-].O=C(O)C(F)(F)SOO[O-].OCC12CC3CC(CC(O)(C3)C1)C2.[Cl-].[Na+].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 sodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride?
The InChIKey is YFUGAXOTQFFNTC-UHFFFAOYSA-I. The full InChI is InChI=1S/C20H24F2O6S.4C18H15S.C11H18O2.C7H8.3C2H2F2O5S.3CH4.ClH.Na/c1-13-2-4-16(5-3-13)26-19-9-14-6-15(10-19)8-18(7-14,11-19)12-25-17(23)20(21,22)29-28-27-24;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10;1-7-5-3-2-4-6-7;3-2(4,1(5)6)10(7,8)9;2*3-2(4,1(5)6)10-9-8-7;;;;;/h2-5,14-15,24H,6-12H2,1H3;4*1-15H;8-9,12-13H,1-7H2;2-6H,1H3;(H,5,6)(H,7,8,9);2*7H,(H,5,6);3*1H4;1H;/q;4*+1;;;;;;;;;;+1/p-5.
What are the key properties of sodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride?
sodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride has a molecular weight of 2389.24 g/mol, XLogP of 20.35, 31 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;bis(2,2-difluoro-2-oxidoperoxysulfanylacetic acid);3-(hydroxymethyl)adamantan-1-ol;methane;[3-(4-methylphenoxy)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;toluene;tetrakis(triphenylsulfanium);chloride is sourced from PubChem (CID 158036859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).