sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);methane;bis([4-(5-oxooxolane-2-carbonyl)oxyphenyl]-diphenylsulfanium);chloride

C73H76ClF4NaO20S4 — CID 158380175

IUPACsodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);methane;bis([4-(5-oxooxolane-2-carbonyl)oxyphenyl]-diphenylsulfanium);chloride
SMILESC.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C1CCC(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)O1.O=C1CCC(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)O1.[Cl-].[Na+]
InChIInChI=1S/2C23H19O4S.2C13H18F2O6S.CH4.ClH.Na/c2*24-22-16-15-21(27-22)23(25)26-17-11-13-20(14-12-17)28(18-7-3-1-4-8-18)19-9-5-2-6-10-19;2*14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;;;/h2*1-14,21H,15-16H2;2*8-9,17-18H,1-7H2;1H4;1H;/q2*+1;;;;;+1/p-3
InChIKeyWMZXWFWMKFZWKM-UHFFFAOYSA-K
MW1536.09 g/mol
LogP6.08
Rot. Bonds22

About sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);methane;bis([4-(5-oxooxolane-2-carbonyl)oxyphenyl]-diphenylsulfanium);chloride

sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);methane;bis([4-(5-oxooxolane-2-carbonyl)oxyphenyl]-diphenylsulfanium);chloride (PubChem CID 158380175) has the molecular formula C73H76ClF4NaO20S4 and a molecular weight of 1536.09 g/mol. Its IUPAC name is sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);methane;bis([4-(5-oxooxolane-2-carbonyl)oxyphenyl]-diphenylsulfanium);chloride.

Molecular Properties

Compound Namesodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);methane;bis([4-(5-oxooxolane-2-carbonyl)oxyphenyl]-diphenylsulfanium);chloride
PubChem CID158380175
Molecular FormulaC73H76ClF4NaO20S4
Molecular Weight1536.09 g/mol
Exact Mass1534.33
IUPAC Namesodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);methane;bis([4-(5-oxooxolane-2-carbonyl)oxyphenyl]-diphenylsulfanium);chloride
SMILESC.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C1CCC(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)O1.O=C1CCC(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)O1.[Cl-].[Na+]
InChIInChI=1S/2C23H19O4S.2C13H18F2O6S.CH4.ClH.Na/c2*24-22-16-15-21(27-22)23(25)26-17-11-13-20(14-12-17)28(18-7-3-1-4-8-18)19-9-5-2-6-10-19;2*14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;;;/h2*1-14,21H,15-16H2;2*8-9,17-18H,1-7H2;1H4;1H;/q2*+1;;;;;+1/p-3
InChIKeyWMZXWFWMKFZWKM-UHFFFAOYSA-K
XLogP6.08
TPSA281.30 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001536.09
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;tris([4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 157516858
Sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);chloride
CID 157521248
Sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium);chloride
CID 157792200
[4-[2-[[3,5-Bis(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);(3-hydroxy-1-bicyclo[3.3.1]nonanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis([4-[2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);bis([4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);bis((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate)
CID 157903876
[4-[1-(1-Ethylcyclohexyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);(4-oxo-1-adamantyl) 2,2-difluoropropanoate
CID 158023888
Sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-(2-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);chloride
CID 158080285
Sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride
CID 158119013
2-(2,2-Dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
CID 158393025
Bis([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate
CID 158565307
[4-(2,2-Dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] 3-hydroxyadamantane-1-carboxylate
CID 159107609
Sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);chloride
CID 159271729
2,2-Difluoropropyl 3-[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-[2-(2,2-difluoropropanoyloxy)acetyl]oxyadamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-[2-(2,2-difluoropropanoyloxy)acetyl]oxyadamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)
CID 159327930

Frequently Asked Questions

What is the IUPAC name of sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);methane;bis([4-(5-oxooxolane-2-carbonyl)oxyphenyl]-diphenylsulfanium);chloride?
The IUPAC name of sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);methane;bis([4-(5-oxooxolane-2-carbonyl)oxyphenyl]-diphenylsulfanium);chloride (CID 158380175) is sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);methane;bis([4-(5-oxooxolane-2-carbonyl)oxyphenyl]-diphenylsulfanium);chloride.
What is the SMILES notation for sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);methane;bis([4-(5-oxooxolane-2-carbonyl)oxyphenyl]-diphenylsulfanium);chloride?
The canonical SMILES for sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);methane;bis([4-(5-oxooxolane-2-carbonyl)oxyphenyl]-diphenylsulfanium);chloride is C.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C1CCC(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)O1.O=C1CCC(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)O1.[Cl-].[Na+].
What is the InChIKey of sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);methane;bis([4-(5-oxooxolane-2-carbonyl)oxyphenyl]-diphenylsulfanium);chloride?
The InChIKey is WMZXWFWMKFZWKM-UHFFFAOYSA-K. The full InChI is InChI=1S/2C23H19O4S.2C13H18F2O6S.CH4.ClH.Na/c2*24-22-16-15-21(27-22)23(25)26-17-11-13-20(14-12-17)28(18-7-3-1-4-8-18)19-9-5-2-6-10-19;2*14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;;;/h2*1-14,21H,15-16H2;2*8-9,17-18H,1-7H2;1H4;1H;/q2*+1;;;;;+1/p-3.
What are the key properties of sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);methane;bis([4-(5-oxooxolane-2-carbonyl)oxyphenyl]-diphenylsulfanium);chloride?
sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);methane;bis([4-(5-oxooxolane-2-carbonyl)oxyphenyl]-diphenylsulfanium);chloride has a molecular weight of 1536.09 g/mol, XLogP of 6.08, 22 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);methane;bis([4-(5-oxooxolane-2-carbonyl)oxyphenyl]-diphenylsulfanium);chloride is sourced from PubChem (CID 158380175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).