bis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)

C109H141F24N5O41S6-6 — CID 160689970

IUPACbis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)
SMILESC=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OCC.N#CC1C2CCC(C2)C1C#N.N#CC1CC2CCC1C2.N#CC1CC2CCC1C2.N#CCC1CC2CCC1C2.O=C1CC2(CO1)CC1CCC2CC1.O=C1CC2(CO1)CC1CCC2O1
InChIInChI=1S/C11H16O2.C10H14F4O6S.5C9H12F4O6S.C9H10N2.C9H13N.C9H12O3.2C8H11N/c12-10-6-11(7-13-10)5-8-1-3-9(11)4-2-8;1-3-20-8(15)7(2)6-19-5-4-9(11,12)10(13,14)21(16,17)18;5*1-6(7(14)18-2)5-19-4-3-8(10,11)9(12,13)20(15,16)17;10-4-8-6-1-2-7(3-6)9(8)5-11;10-4-3-9-6-7-1-2-8(9)5-7;10-8-4-9(5-11-8)3-6-1-2-7(9)12-6;2*9-5-8-4-6-1-2-7(8)3-6/h8-9H,1-7H2;2-6H2,1H3,(H,16,17,18);5*1,3-5H2,2H3,(H,15,16,17);6-9H,1-3H2;7-9H,1-3,5-6H2;6-7H,1-5H2;2*6-8H,1-4H2/p-6
InChIKeyRPGWRZLAIFJMKW-UHFFFAOYSA-H
MW2825.68 g/mol
LogP16.69
Rot. Bonds50

About bis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)

bis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate) (PubChem CID 160689970) has the molecular formula C109H141F24N5O41S6-6 and a molecular weight of 2825.68 g/mol. Its IUPAC name is bis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate).

Molecular Properties

Compound Namebis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)
PubChem CID160689970
Molecular FormulaC109H141F24N5O41S6-6
Molecular Weight2825.68 g/mol
Exact Mass2823.71
IUPAC Namebis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)
SMILESC=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OCC.N#CC1C2CCC(C2)C1C#N.N#CC1CC2CCC1C2.N#CC1CC2CCC1C2.N#CCC1CC2CCC1C2.O=C1CC2(CO1)CC1CCC2CC1.O=C1CC2(CO1)CC1CCC2O1
InChIInChI=1S/C11H16O2.C10H14F4O6S.5C9H12F4O6S.C9H10N2.C9H13N.C9H12O3.2C8H11N/c12-10-6-11(7-13-10)5-8-1-3-9(11)4-2-8;1-3-20-8(15)7(2)6-19-5-4-9(11,12)10(13,14)21(16,17)18;5*1-6(7(14)18-2)5-19-4-3-8(10,11)9(12,13)20(15,16)17;10-4-8-6-1-2-7(3-6)9(8)5-11;10-4-3-9-6-7-1-2-8(9)5-7;10-8-4-9(5-11-8)3-6-1-2-7(9)12-6;2*9-5-8-4-6-1-2-7(8)3-6/h8-9H,1-7H2;2-6H2,1H3,(H,16,17,18);5*1,3-5H2,2H3,(H,15,16,17);6-9H,1-3H2;7-9H,1-3,5-6H2;6-7H,1-5H2;2*6-8H,1-4H2/p-6
InChIKeyRPGWRZLAIFJMKW-UHFFFAOYSA-H
XLogP16.69
TPSA737.16 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds50
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002825.68
LogP ≤ 516.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate) with MolForge

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Related Compounds

4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)
CID 161169333
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;tris(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate);1,1,2,2-tetrafluoro-4-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate;hexakis(triphenylsulfanium)
CID 158361546
1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
CID 123152358
[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
CID 159293333
1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate
CID 140679944
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
CID 160925378
1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate
CID 140679957
ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate
CID 10703588
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium
CID 161454845
5-[2-(2-adamantyloxymethoxycarbonyl)prop-2-enoxy]-1,1,2,2-tetrafluoropentane-1-sulfonate;5-[2-(cyclohexyloxymethoxycarbonyl)prop-2-enoxy]-1,1,2,2-tetrafluoropentane-1-sulfonate;5-[2-(ethoxymethoxycarbonyl)prop-2-enoxy]-1,1,2,2-tetrafluoropentane-1-sulfonate;6-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[2-[(2-methyl-2-adamantyl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonate
CID 162209648
bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 123252192
1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid
CID 118231716

Frequently Asked Questions

What is the IUPAC name of bis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)?
The IUPAC name of bis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate) (CID 160689970) is bis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate).
What is the SMILES notation for bis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)?
The canonical SMILES for bis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate) is C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OCC.N#CC1C2CCC(C2)C1C#N.N#CC1CC2CCC1C2.N#CC1CC2CCC1C2.N#CCC1CC2CCC1C2.O=C1CC2(CO1)CC1CCC2CC1.O=C1CC2(CO1)CC1CCC2O1.
What is the InChIKey of bis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)?
The InChIKey is RPGWRZLAIFJMKW-UHFFFAOYSA-H. The full InChI is InChI=1S/C11H16O2.C10H14F4O6S.5C9H12F4O6S.C9H10N2.C9H13N.C9H12O3.2C8H11N/c12-10-6-11(7-13-10)5-8-1-3-9(11)4-2-8;1-3-20-8(15)7(2)6-19-5-4-9(11,12)10(13,14)21(16,17)18;5*1-6(7(14)18-2)5-19-4-3-8(10,11)9(12,13)20(15,16)17;10-4-8-6-1-2-7(3-6)9(8)5-11;10-4-3-9-6-7-1-2-8(9)5-7;10-8-4-9(5-11-8)3-6-1-2-7(9)12-6;2*9-5-8-4-6-1-2-7(8)3-6/h8-9H,1-7H2;2-6H2,1H3,(H,16,17,18);5*1,3-5H2,2H3,(H,15,16,17);6-9H,1-3H2;7-9H,1-3,5-6H2;6-7H,1-5H2;2*6-8H,1-4H2/p-6.
What are the key properties of bis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)?
bis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate) has a molecular weight of 2825.68 g/mol, XLogP of 16.69, 50 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate) is sourced from PubChem (CID 160689970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).