1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane

C46H51F10O4S+ — CID 158215972

IUPAC1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCC12CCC(CC1=O)C2(C)C.Fc1ccccc1
InChIInChI=1S/C24H25O3S.C11H18O.C6H5F.C5H3F9/c1-24(2,3)27-23(25)18-26-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-4-11-6-5-8(7-9(11)12)10(11,2)3;7-6-4-2-1-3-5-6;1-2(6,7)3(8,9)4(10,11)5(12,13)14/h4-17H,18H2,1-3H3;8H,4-7H2,1-3H3;1-5H;1H3/q+1;;;
InChIKeyGCQMDMAEHXIFQV-UHFFFAOYSA-N
MW889.96 g/mol
LogP13.59
Rot. Bonds9

About 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane

1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane (PubChem CID 158215972) has the molecular formula C46H51F10O4S+ and a molecular weight of 889.96 g/mol. Its IUPAC name is 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane.

Molecular Properties

Compound Name1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane
PubChem CID158215972
Molecular FormulaC46H51F10O4S+
Molecular Weight889.96 g/mol
Exact Mass889.33
IUPAC Name1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane
SMILESCC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCC12CCC(CC1=O)C2(C)C.Fc1ccccc1
InChIInChI=1S/C24H25O3S.C11H18O.C6H5F.C5H3F9/c1-24(2,3)27-23(25)18-26-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-4-11-6-5-8(7-9(11)12)10(11,2)3;7-6-4-2-1-3-5-6;1-2(6,7)3(8,9)4(10,11)5(12,13)14/h4-17H,18H2,1-3H3;8H,4-7H2,1-3H3;1-5H;1H3/q+1;;;
InChIKeyGCQMDMAEHXIFQV-UHFFFAOYSA-N
XLogP13.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.96
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane with MolForge

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Related Compounds

bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 159523688
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
diphenyl-(4-phenylsulfanylphenyl)sulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-phenoxyphenyl)-diphenylsulfanium
CID 160777188
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 23114472
7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174371835
2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 22057299
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945801
(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium
CID 169017324
[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051441
[4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 18381187
bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901802
(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 160589401

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane?
The IUPAC name of 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane (CID 158215972) is 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane.
What is the SMILES notation for 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane?
The canonical SMILES for 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane is CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CCC12CCC(CC1=O)C2(C)C.Fc1ccccc1.
What is the InChIKey of 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane?
The InChIKey is GCQMDMAEHXIFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25O3S.C11H18O.C6H5F.C5H3F9/c1-24(2,3)27-23(25)18-26-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-4-11-6-5-8(7-9(11)12)10(11,2)3;7-6-4-2-1-3-5-6;1-2(6,7)3(8,9)4(10,11)5(12,13)14/h4-17H,18H2,1-3H3;8H,4-7H2,1-3H3;1-5H;1H3/q+1;;;.
What are the key properties of 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane?
1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane has a molecular weight of 889.96 g/mol, XLogP of 13.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;fluorobenzene;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;1,1,1,2,2,3,3,4,4-nonafluoropentane is sourced from PubChem (CID 158215972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).