2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

C196H310F36N6O23S9-2 — CID 162133733

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESCC(F)(F)S(=O)(=O)N1CCCC1.CC(F)(F)S(=O)(=O)N1CCCC2CCCCC21.CC(F)(F)S(=O)(=O)N1CCCCCCC1.CC(F)(F)S(=O)(=O)N1CCOCC1.CC1(C)CCCC(C)(C)N1S(=O)(=O)C(C)(F)F.CC1CCCC(C)N1S(=O)(=O)C(C)(F)F.CCC12CCC(CC1=O)C2(C)C.CCCCCCCCCCCCCCCCCCOc1c(F)c(F)c(C)c(F)c1F.CCCCCCCCCCCCCCOc1c(F)c(F)c(C)c(F)c1F.CCCCCCCCCCCCOc1c(F)c(F)c(C)c(F)c1F.CCCCCCCCCCCCSc1c(F)c(F)c(C)c(F)c1F.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1ccc(C(C)C)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C25H40F4O.C21H32F4O.C19H28F4O.C19H28F4S.C16H26.C14H18F4O3S.C11H19F2NO2S.C11H21F2NO2S.C11H18O.C10H14.C9H12F4O3S.2C9H17F2NO2S.C6H11F2NO3S.C6H11F2NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-25-23(28)21(26)20(2)22(27)24(25)29;1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-21-19(24)17(22)16(2)18(23)20(21)25;2*1-3-4-5-6-7-8-9-10-11-12-13-24-19-17(22)15(20)14(2)16(21)18(19)23;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;15-13(16,14(17,18)22(19,20)21)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;1-11(12,13)17(15,16)14-8-4-6-9-5-2-3-7-10(9)14;1-9(2)7-6-8-10(3,4)14(9)17(15,16)11(5,12)13;1-4-11-6-5-8(7-9(11)12)10(11,2)3;1-8(2)10-6-4-9(3)5-7-10;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;1-7-5-4-6-8(2)12(7)15(13,14)9(3,10)11;1-9(10,11)15(13,14)12-7-5-3-2-4-6-8-12;1-6(7,8)13(10,11)9-2-4-12-5-3-9;1-6(7,8)12(10,11)9-4-2-3-5-9/h3-19H2,1-2H3;3-15H2,1-2H3;2*3-13H2,1-2H3;8-12H,1-7H3;6-12H,1-5H2,(H,19,20,21);9-10H,2-8H2,1H3;6-8H2,1-5H3;8H,4-7H2,1-3H3;4-8H,1-3H3;5-7H,1-4H2,(H,14,15,16);7-8H,4-6H2,1-3H3;2-8H2,1H3;2-5H2,1H3;2-5H2,1H3/p-2
InChIKeyZIZNXYCXXYKNPV-UHFFFAOYSA-L
MW4091.19 g/mol
LogP59.02
Rot. Bonds79

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (PubChem CID 162133733) has the molecular formula C196H310F36N6O23S9-2 and a molecular weight of 4091.19 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
PubChem CID162133733
Molecular FormulaC196H310F36N6O23S9-2
Molecular Weight4091.19 g/mol
Exact Mass4088.02
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESCC(F)(F)S(=O)(=O)N1CCCC1.CC(F)(F)S(=O)(=O)N1CCCC2CCCCC21.CC(F)(F)S(=O)(=O)N1CCCCCCC1.CC(F)(F)S(=O)(=O)N1CCOCC1.CC1(C)CCCC(C)(C)N1S(=O)(=O)C(C)(F)F.CC1CCCC(C)N1S(=O)(=O)C(C)(F)F.CCC12CCC(CC1=O)C2(C)C.CCCCCCCCCCCCCCCCCCOc1c(F)c(F)c(C)c(F)c1F.CCCCCCCCCCCCCCOc1c(F)c(F)c(C)c(F)c1F.CCCCCCCCCCCCOc1c(F)c(F)c(C)c(F)c1F.CCCCCCCCCCCCSc1c(F)c(F)c(C)c(F)c1F.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1ccc(C(C)C)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C25H40F4O.C21H32F4O.C19H28F4O.C19H28F4S.C16H26.C14H18F4O3S.C11H19F2NO2S.C11H21F2NO2S.C11H18O.C10H14.C9H12F4O3S.2C9H17F2NO2S.C6H11F2NO3S.C6H11F2NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-25-23(28)21(26)20(2)22(27)24(25)29;1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-21-19(24)17(22)16(2)18(23)20(21)25;2*1-3-4-5-6-7-8-9-10-11-12-13-24-19-17(22)15(20)14(2)16(21)18(19)23;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;15-13(16,14(17,18)22(19,20)21)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;1-11(12,13)17(15,16)14-8-4-6-9-5-2-3-7-10(9)14;1-9(2)7-6-8-10(3,4)14(9)17(15,16)11(5,12)13;1-4-11-6-5-8(7-9(11)12)10(11,2)3;1-8(2)10-6-4-9(3)5-7-10;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;1-7-5-4-6-8(2)12(7)15(13,14)9(3,10)11;1-9(10,11)15(13,14)12-7-5-3-2-4-6-8-12;1-6(7,8)13(10,11)9-2-4-12-5-3-9;1-6(7,8)12(10,11)9-4-2-3-5-9/h3-19H2,1-2H3;3-15H2,1-2H3;2*3-13H2,1-2H3;8-12H,1-7H3;6-12H,1-5H2,(H,19,20,21);9-10H,2-8H2,1H3;6-8H2,1-5H3;8H,4-7H2,1-3H3;4-8H,1-3H3;5-7H,1-4H2,(H,14,15,16);7-8H,4-6H2,1-3H3;2-8H2,1H3;2-5H2,1H3;2-5H2,1H3/p-2
InChIKeyZIZNXYCXXYKNPV-UHFFFAOYSA-L
XLogP59.02
TPSA392.67 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds79
Heavy Atoms270
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004091.19
LogP ≤ 559.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (CID 162133733) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is CC(F)(F)S(=O)(=O)N1CCCC1.CC(F)(F)S(=O)(=O)N1CCCC2CCCCC21.CC(F)(F)S(=O)(=O)N1CCCCCCC1.CC(F)(F)S(=O)(=O)N1CCOCC1.CC1(C)CCCC(C)(C)N1S(=O)(=O)C(C)(F)F.CC1CCCC(C)N1S(=O)(=O)C(C)(F)F.CCC12CCC(CC1=O)C2(C)C.CCCCCCCCCCCCCCCCCCOc1c(F)c(F)c(C)c(F)c1F.CCCCCCCCCCCCCCOc1c(F)c(F)c(C)c(F)c1F.CCCCCCCCCCCCOc1c(F)c(F)c(C)c(F)c1F.CCCCCCCCCCCCSc1c(F)c(F)c(C)c(F)c1F.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1ccc(C(C)C)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The InChIKey is ZIZNXYCXXYKNPV-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H40F4O.C21H32F4O.C19H28F4O.C19H28F4S.C16H26.C14H18F4O3S.C11H19F2NO2S.C11H21F2NO2S.C11H18O.C10H14.C9H12F4O3S.2C9H17F2NO2S.C6H11F2NO3S.C6H11F2NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-25-23(28)21(26)20(2)22(27)24(25)29;1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-21-19(24)17(22)16(2)18(23)20(21)25;2*1-3-4-5-6-7-8-9-10-11-12-13-24-19-17(22)15(20)14(2)16(21)18(19)23;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;15-13(16,14(17,18)22(19,20)21)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;1-11(12,13)17(15,16)14-8-4-6-9-5-2-3-7-10(9)14;1-9(2)7-6-8-10(3,4)14(9)17(15,16)11(5,12)13;1-4-11-6-5-8(7-9(11)12)10(11,2)3;1-8(2)10-6-4-9(3)5-7-10;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5;1-7-5-4-6-8(2)12(7)15(13,14)9(3,10)11;1-9(10,11)15(13,14)12-7-5-3-2-4-6-8-12;1-6(7,8)13(10,11)9-2-4-12-5-3-9;1-6(7,8)12(10,11)9-4-2-3-5-9/h3-19H2,1-2H3;3-15H2,1-2H3;2*3-13H2,1-2H3;8-12H,1-7H3;6-12H,1-5H2,(H,19,20,21);9-10H,2-8H2,1H3;6-8H2,1-5H3;8H,4-7H2,1-3H3;4-8H,1-3H3;5-7H,1-4H2,(H,14,15,16);7-8H,4-6H2,1-3H3;2-8H2,1H3;2-5H2,1H3;2-5H2,1H3/p-2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate has a molecular weight of 4091.19 g/mol, XLogP of 59.02, 79 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;1-(1,1-difluoroethylsulfonyl)azocane;1-(1,1-difluoroethylsulfonyl)-2,6-dimethylpiperidine;4-(1,1-difluoroethylsulfonyl)morpholine;1-(1,1-difluoroethylsulfonyl)pyrrolidine;1-(1,1-difluoroethylsulfonyl)-2,2,6,6-tetramethylpiperidine;1-dodecoxy-2,3,5,6-tetrafluoro-4-methylbenzene;1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1-methyl-4-propan-2-ylbenzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,2,4,5-tetrafluoro-3-methyl-6-octadecoxybenzene;1,2,4,5-tetrafluoro-3-methyl-6-tetradecoxybenzene;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is sourced from PubChem (CID 162133733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).