[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

C45H52F7O8S+ — CID 159107609

IUPAC[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
SMILESCCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C24H25O2S.C21H27F7O6/c1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-32-15(30)20(21(26,27)28,33-5-4-19(24,25)16(2,22)23)34-14(29)17-7-12-6-13(8-17)10-18(31,9-12)11-17/h5-18H,4H2,1-3H3;12-13,31H,3-11H2,1-2H3/q+1;
InChIKeyKEBXBDDZEXPFGJ-UHFFFAOYSA-N
MW885.96 g/mol
LogP10.50
Rot. Bonds15

About [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

[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 (PubChem CID 159107609) has the molecular formula C45H52F7O8S+ and a molecular weight of 885.96 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159107609
Molecular FormulaC45H52F7O8S+
Molecular Weight885.96 g/mol
Exact Mass885.33
IUPAC Name[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
SMILESCCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C24H25O2S.C21H27F7O6/c1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-32-15(30)20(21(26,27)28,33-5-4-19(24,25)16(2,22)23)34-14(29)17-7-12-6-13(8-17)10-18(31,9-12)11-17/h5-18H,4H2,1-3H3;12-13,31H,3-11H2,1-2H3/q+1;
InChIKeyKEBXBDDZEXPFGJ-UHFFFAOYSA-N
XLogP10.50
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.96
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[4-[2-[2-[4-[[Dihydroxy(oxo)-lambda6-sulfanylidene]-diphenyl-(trifluoromethyl)-lambda6-sulfanyl]phenoxy]ethoxy]-2-oxoethoxy]phenyl]-5-(4-hydroxyphenyl)phenyl]phenyl] 3,3-dimethylbutanoate
CID 57954160
[Bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 87525070
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 87657070
2-[4-[[Dihydroxy(oxo)-lambda6-sulfanylidene]-diphenyl-(trifluoromethyl)-lambda6-sulfanyl]phenoxy]ethyl 2-[4-[3-(4-hydroxyphenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenoxy]acetate
CID 89530285
Diphenyl-[4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonyl-1-adamantyl]oxy]phenyl]sulfanium
CID 140915939
[4-[1-(1-Adamantyl)-3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium
CID 140915976
1-Adamantylmethyl 2,2-difluoropropanoate;ethane;[4-[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl]oxyphenyl]-diphenylsulfanium
CID 157347084
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium
CID 157470509
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
[3-[2-(1,4-Dioxan-2-yloxy)-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[2-(1,4-dioxan-2-yloxy)-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis([4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium);[2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;(4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;tetrakis(triphenylsulfanium)
CID 157550956
[4-(Adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium
CID 157830244
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)C(OCCC(F)(F)C(C)(F)F)(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is KEBXBDDZEXPFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25O2S.C21H27F7O6/c1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-32-15(30)20(21(26,27)28,33-5-4-19(24,25)16(2,22)23)34-14(29)17-7-12-6-13(8-17)10-18(31,9-12)11-17/h5-18H,4H2,1-3H3;12-13,31H,3-11H2,1-2H3/q+1;.
What are the key properties of [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?
[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 has a molecular weight of 885.96 g/mol, XLogP of 10.50, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159107609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).