[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C121H173F6NO25S3 — CID 159512400

IUPAC[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1cccc2c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cccc12.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCc1ccc(O)cc1.CCc1ccc(OC(C)=O)cc1.CCc1ccc(OC(OC)C(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H18F6O8S2.C18H15S.C17H21NO6.C14H20O4.C14H22O2.C13H24O2.C10H12O2.C8H10O.8CH4/c1-4-16(2,3)15(26)32-13-9-5-8-12-11(13)7-6-10-14(12)33-35(30,31)19(24,25)17(20,21)18(22,23)34(27,28)29;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-6-11-7-9-12(10-8-11)16-13(15-5)14(2,3)4;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-9-4-6-10(7-5-9)12-8(2)11;1-2-7-3-5-8(9)6-4-7;;;;;;;;/h5-10H,4H2,1-3H3,(H,27,28,29);1-15H;9-10,12-13H,4-7H2,1-3H3;7-11H,4-6H2,1-3H3;7-10,13H,6H2,1-5H3;5-10H2,1-4H3;4-7H,3H2,1-2H3;3-6,9H,2H2,1H3;8*1H4/q;+1;;;;;;;;;;;;;;/p-1
InChIKeyMATPCJRBMNPIGZ-UHFFFAOYSA-M
MW2251.89 g/mol
LogP28.86
Rot. Bonds31

About [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 159512400) has the molecular formula C121H173F6NO25S3 and a molecular weight of 2251.89 g/mol. Its IUPAC name is [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID159512400
Molecular FormulaC121H173F6NO25S3
Molecular Weight2251.89 g/mol
Exact Mass2250.14
IUPAC Name[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESC.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1cccc2c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cccc12.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCc1ccc(O)cc1.CCc1ccc(OC(C)=O)cc1.CCc1ccc(OC(OC)C(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H18F6O8S2.C18H15S.C17H21NO6.C14H20O4.C14H22O2.C13H24O2.C10H12O2.C8H10O.8CH4/c1-4-16(2,3)15(26)32-13-9-5-8-12-11(13)7-6-10-14(12)33-35(30,31)19(24,25)17(20,21)18(22,23)34(27,28)29;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-6-11-7-9-12(10-8-11)16-13(15-5)14(2,3)4;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-9-4-6-10(7-5-9)12-8(2)11;1-2-7-3-5-8(9)6-4-7;;;;;;;;/h5-10H,4H2,1-3H3,(H,27,28,29);1-15H;9-10,12-13H,4-7H2,1-3H3;7-11H,4-6H2,1-3H3;7-10,13H,6H2,1-5H3;5-10H2,1-4H3;4-7H,3H2,1-2H3;3-6,9H,2H2,1H3;8*1H4/q;+1;;;;;;;;;;;;;;/p-1
InChIKeyMATPCJRBMNPIGZ-UHFFFAOYSA-M
XLogP28.86
TPSA373.45 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002251.89
LogP ≤ 528.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

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

Analyze [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 159512400) is [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1cccc2c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cccc12.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCc1ccc(O)cc1.CCc1ccc(OC(C)=O)cc1.CCc1ccc(OC(OC)C(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is MATPCJRBMNPIGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18F6O8S2.C18H15S.C17H21NO6.C14H20O4.C14H22O2.C13H24O2.C10H12O2.C8H10O.8CH4/c1-4-16(2,3)15(26)32-13-9-5-8-12-11(13)7-6-10-14(12)33-35(30,31)19(24,25)17(20,21)18(22,23)34(27,28)29;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-6-11-7-9-12(10-8-11)16-13(15-5)14(2,3)4;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-9-4-6-10(7-5-9)12-8(2)11;1-2-7-3-5-8(9)6-4-7;;;;;;;;/h5-10H,4H2,1-3H3,(H,27,28,29);1-15H;9-10,12-13H,4-7H2,1-3H3;7-11H,4-6H2,1-3H3;7-10,13H,6H2,1-5H3;5-10H2,1-4H3;4-7H,3H2,1-2H3;3-6,9H,2H2,1H3;8*1H4/q;+1;;;;;;;;;;;;;;/p-1.
What are the key properties of [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 2251.89 g/mol, XLogP of 28.86, 31 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[5-(2,2-dimethylbutanoyloxy)naphthalen-1-yl]oxysulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;1-ethyl-4-(1-methoxy-2,2-dimethylpropoxy)benzene;4-ethylphenol;(4-ethylphenyl) acetate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 159512400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).