sodium;bis(1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclohexa-1,3-dien-1-yl(diphenyl)sulfanium;methane;triphenylsulfanium;chloride

C63H70ClF4NaO10S4 — CID 158702876

IUPACsodium;bis(1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclohexa-1,3-dien-1-yl(diphenyl)sulfanium;methane;triphenylsulfanium;chloride
SMILESC.C1=CCCC([S+](c2ccccc2)c2ccccc2)=C1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].[Cl-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H17S.C18H15S.2C13H18F2O5S.CH4.ClH.Na/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12;;;/h1-8,10-14H,9,15H2;1-15H;2*8-10,17H,1-7H2;1H4;1H;/q2*+1;;;;;+1/p-3
InChIKeyXZNLPDOYJOPVFK-UHFFFAOYSA-K
MW1249.95 g/mol
LogP8.80
Rot. Bonds18

About sodium;bis(1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclohexa-1,3-dien-1-yl(diphenyl)sulfanium;methane;triphenylsulfanium;chloride

sodium;bis(1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclohexa-1,3-dien-1-yl(diphenyl)sulfanium;methane;triphenylsulfanium;chloride (PubChem CID 158702876) has the molecular formula C63H70ClF4NaO10S4 and a molecular weight of 1249.95 g/mol. Its IUPAC name is sodium;bis(1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclohexa-1,3-dien-1-yl(diphenyl)sulfanium;methane;triphenylsulfanium;chloride.

Molecular Properties

Compound Namesodium;bis(1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclohexa-1,3-dien-1-yl(diphenyl)sulfanium;methane;triphenylsulfanium;chloride
PubChem CID158702876
Molecular FormulaC63H70ClF4NaO10S4
Molecular Weight1249.95 g/mol
Exact Mass1248.34
IUPAC Namesodium;bis(1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclohexa-1,3-dien-1-yl(diphenyl)sulfanium;methane;triphenylsulfanium;chloride
SMILESC.C1=CCCC([S+](c2ccccc2)c2ccccc2)=C1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].[Cl-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H17S.C18H15S.2C13H18F2O5S.CH4.ClH.Na/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12;;;/h1-8,10-14H,9,15H2;1-15H;2*8-10,17H,1-7H2;1H4;1H;/q2*+1;;;;;+1/p-3
InChIKeyXZNLPDOYJOPVFK-UHFFFAOYSA-K
XLogP8.80
TPSA135.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.95
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclohexa-1,3-dien-1-yl(diphenyl)sulfanium;methane;triphenylsulfanium;chloride?
The IUPAC name of sodium;bis(1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclohexa-1,3-dien-1-yl(diphenyl)sulfanium;methane;triphenylsulfanium;chloride (CID 158702876) is sodium;bis(1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclohexa-1,3-dien-1-yl(diphenyl)sulfanium;methane;triphenylsulfanium;chloride.
What is the SMILES notation for sodium;bis(1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclohexa-1,3-dien-1-yl(diphenyl)sulfanium;methane;triphenylsulfanium;chloride?
The canonical SMILES for sodium;bis(1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclohexa-1,3-dien-1-yl(diphenyl)sulfanium;methane;triphenylsulfanium;chloride is C.C1=CCCC([S+](c2ccccc2)c2ccccc2)=C1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].[Cl-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of sodium;bis(1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclohexa-1,3-dien-1-yl(diphenyl)sulfanium;methane;triphenylsulfanium;chloride?
The InChIKey is XZNLPDOYJOPVFK-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H17S.C18H15S.2C13H18F2O5S.CH4.ClH.Na/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12;;;/h1-8,10-14H,9,15H2;1-15H;2*8-10,17H,1-7H2;1H4;1H;/q2*+1;;;;;+1/p-3.
What are the key properties of sodium;bis(1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclohexa-1,3-dien-1-yl(diphenyl)sulfanium;methane;triphenylsulfanium;chloride?
sodium;bis(1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclohexa-1,3-dien-1-yl(diphenyl)sulfanium;methane;triphenylsulfanium;chloride has a molecular weight of 1249.95 g/mol, XLogP of 8.80, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclohexa-1,3-dien-1-yl(diphenyl)sulfanium;methane;triphenylsulfanium;chloride is sourced from PubChem (CID 158702876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).