bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate

C261H323F27O39S20 — CID 158742693

IUPACbis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate
SMILESCC(CC1CC2C=CC1C2)(C(F)(F)F)S(=O)(=O)[O-].CC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)S(=O)(=O)[O-].CC(CC1CC2CCC1C2)(C(F)(F)F)S(=O)(=O)[O-].CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.C[S+](C)c1ccc(O)c2ccccc12.C[S+](C)c1ccc(O)c2ccccc12.C[S+](C)c1ccc(O)cc1.C[S+](c1ccccc1)C1CCCCC1.Cc1cc([S+]2CCCC2C)cc(C)c1O.Cc1cc([S+]2CCCCC2)cc(C)c1O.O=C(C1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)C1CC2CCC1C2.O=S(=O)([O-])C(F)(F)CC1CC2C=CC1C2.O=S(=O)([O-])C(F)(F)CC1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H17OS.2C18H23OS.C18H13S.C16H23F3O3S.C15H18F6O3S.C14H18F2O4S.C14H20F2O3S.2C13H18OS.C13H19S.2C12H12OS.C11H17F3O3S.C11H15F3O3S.2C9H14F2O3S.C9H12F2O3S.C8H12F2O3S.C8H10OS/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-15(16(17,18)19,23(20,21)22)7-11-5-10-6-12(11)14-9-3-2-8(4-9)13(10)14;16-13(17,14(18,19)15(20,21)25(22,23)24)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;15-14(16,21(18,19)20)13(17)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;15-14(16,20(17,18)19)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13;1-9-7-12(8-10(2)13(9)14)15-6-4-5-11(15)3;1-10-8-12(9-11(2)13(10)14)15-6-4-3-5-7-15;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;2*1-14(2)12-8-7-11(13)9-5-3-4-6-10(9)12;2*1-10(11(12,13)14,18(15,16)17)6-9-5-7-2-3-8(9)4-7;3*10-9(11,15(12,13)14)5-8-4-6-1-2-7(8)3-6;9-8(10,14(11,12)13)7-4-5-1-2-6(7)3-5;1-10(2)8-5-3-7(9)4-6-8/h1-12,21H,13-14H2;2*4-5,8-11H,2-3,6-7,12-14H2,1H3;1-13H;8-14H,2-7H2,1H3,(H,20,21,22);6-12H,1-5H2,(H,22,23,24);6-12H,1-5H2,(H,18,19,20);7-13H,1-6H2,(H,17,18,19);7-8,11H,4-6H2,1-3H3;8-9H,3-7H2,1-2H3;2,4-5,8-9,13H,3,6-7,10-11H2,1H3;2*3-8H,1-2H3;7-9H,2-6H2,1H3,(H,15,16,17);2-3,7-9H,4-6H2,1H3,(H,15,16,17);2*6-8H,1-5H2,(H,12,13,14);1-2,6-8H,3-5H2,(H,12,13,14);5-7H,1-4H2,(H,11,12,13);3-6H,1-2H3/q4*+1;;;;;;;+1;;;;;;;;;/p-5
InChIKeyIMMNOLBJMKLURP-UHFFFAOYSA-I
MW5238.70 g/mol
LogP62.18
Rot. Bonds51

About bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate

bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate (PubChem CID 158742693) has the molecular formula C261H323F27O39S20 and a molecular weight of 5238.70 g/mol. Its IUPAC name is bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate.

Molecular Properties

Compound Namebis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate
PubChem CID158742693
Molecular FormulaC261H323F27O39S20
Molecular Weight5238.70 g/mol
Exact Mass5233.73
IUPAC Namebis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate
SMILESCC(CC1CC2C=CC1C2)(C(F)(F)F)S(=O)(=O)[O-].CC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)S(=O)(=O)[O-].CC(CC1CC2CCC1C2)(C(F)(F)F)S(=O)(=O)[O-].CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.C[S+](C)c1ccc(O)c2ccccc12.C[S+](C)c1ccc(O)c2ccccc12.C[S+](C)c1ccc(O)cc1.C[S+](c1ccccc1)C1CCCCC1.Cc1cc([S+]2CCCC2C)cc(C)c1O.Cc1cc([S+]2CCCCC2)cc(C)c1O.O=C(C1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)C1CC2CCC1C2.O=S(=O)([O-])C(F)(F)CC1CC2C=CC1C2.O=S(=O)([O-])C(F)(F)CC1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H17OS.2C18H23OS.C18H13S.C16H23F3O3S.C15H18F6O3S.C14H18F2O4S.C14H20F2O3S.2C13H18OS.C13H19S.2C12H12OS.C11H17F3O3S.C11H15F3O3S.2C9H14F2O3S.C9H12F2O3S.C8H12F2O3S.C8H10OS/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-15(16(17,18)19,23(20,21)22)7-11-5-10-6-12(11)14-9-3-2-8(4-9)13(10)14;16-13(17,14(18,19)15(20,21)25(22,23)24)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;15-14(16,21(18,19)20)13(17)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;15-14(16,20(17,18)19)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13;1-9-7-12(8-10(2)13(9)14)15-6-4-5-11(15)3;1-10-8-12(9-11(2)13(10)14)15-6-4-3-5-7-15;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;2*1-14(2)12-8-7-11(13)9-5-3-4-6-10(9)12;2*1-10(11(12,13)14,18(15,16)17)6-9-5-7-2-3-8(9)4-7;3*10-9(11,15(12,13)14)5-8-4-6-1-2-7(8)3-6;9-8(10,14(11,12)13)7-4-5-1-2-6(7)3-5;1-10(2)8-5-3-7(9)4-6-8/h1-12,21H,13-14H2;2*4-5,8-11H,2-3,6-7,12-14H2,1H3;1-13H;8-14H,2-7H2,1H3,(H,20,21,22);6-12H,1-5H2,(H,22,23,24);6-12H,1-5H2,(H,18,19,20);7-13H,1-6H2,(H,17,18,19);7-8,11H,4-6H2,1-3H3;8-9H,3-7H2,1-2H3;2,4-5,8-9,13H,3,6-7,10-11H2,1H3;2*3-8H,1-2H3;7-9H,2-6H2,1H3,(H,15,16,17);2-3,7-9H,4-6H2,1H3,(H,15,16,17);2*6-8H,1-5H2,(H,12,13,14);1-2,6-8H,3-5H2,(H,12,13,14);5-7H,1-4H2,(H,11,12,13);3-6H,1-2H3/q4*+1;;;;;;;+1;;;;;;;;;/p-5
InChIKeyIMMNOLBJMKLURP-UHFFFAOYSA-I
XLogP62.18
TPSA728.91 Ų
H-Bond Donors6
H-Bond Acceptors39
Rotatable Bonds51
Heavy Atoms347
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005238.70
LogP ≤ 562.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1039

Analyze bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate with MolForge

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What is the IUPAC name of bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate?
The IUPAC name of bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate (CID 158742693) is bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate.
What is the SMILES notation for bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate?
The canonical SMILES for bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate is CC(CC1CC2C=CC1C2)(C(F)(F)F)S(=O)(=O)[O-].CC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)S(=O)(=O)[O-].CC(CC1CC2CCC1C2)(C(F)(F)F)S(=O)(=O)[O-].CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.C[S+](C)c1ccc(O)c2ccccc12.C[S+](C)c1ccc(O)c2ccccc12.C[S+](C)c1ccc(O)cc1.C[S+](c1ccccc1)C1CCCCC1.Cc1cc([S+]2CCCC2C)cc(C)c1O.Cc1cc([S+]2CCCCC2)cc(C)c1O.O=C(C1CC2CC1C1C3CCC(C3)C21)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)C1CC2CCC1C2.O=S(=O)([O-])C(F)(F)CC1CC2C=CC1C2.O=S(=O)([O-])C(F)(F)CC1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2.O=S(=O)([O-])C(F)(F)CC1CC2CCC1C2.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate?
The InChIKey is IMMNOLBJMKLURP-UHFFFAOYSA-I. The full InChI is InChI=1S/C20H17OS.2C18H23OS.C18H13S.C16H23F3O3S.C15H18F6O3S.C14H18F2O4S.C14H20F2O3S.2C13H18OS.C13H19S.2C12H12OS.C11H17F3O3S.C11H15F3O3S.2C9H14F2O3S.C9H12F2O3S.C8H12F2O3S.C8H10OS/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;2*1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-15(16(17,18)19,23(20,21)22)7-11-5-10-6-12(11)14-9-3-2-8(4-9)13(10)14;16-13(17,14(18,19)15(20,21)25(22,23)24)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;15-14(16,21(18,19)20)13(17)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;15-14(16,20(17,18)19)6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13;1-9-7-12(8-10(2)13(9)14)15-6-4-5-11(15)3;1-10-8-12(9-11(2)13(10)14)15-6-4-3-5-7-15;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;2*1-14(2)12-8-7-11(13)9-5-3-4-6-10(9)12;2*1-10(11(12,13)14,18(15,16)17)6-9-5-7-2-3-8(9)4-7;3*10-9(11,15(12,13)14)5-8-4-6-1-2-7(8)3-6;9-8(10,14(11,12)13)7-4-5-1-2-6(7)3-5;1-10(2)8-5-3-7(9)4-6-8/h1-12,21H,13-14H2;2*4-5,8-11H,2-3,6-7,12-14H2,1H3;1-13H;8-14H,2-7H2,1H3,(H,20,21,22);6-12H,1-5H2,(H,22,23,24);6-12H,1-5H2,(H,18,19,20);7-13H,1-6H2,(H,17,18,19);7-8,11H,4-6H2,1-3H3;8-9H,3-7H2,1-2H3;2,4-5,8-9,13H,3,6-7,10-11H2,1H3;2*3-8H,1-2H3;7-9H,2-6H2,1H3,(H,15,16,17);2-3,7-9H,4-6H2,1H3,(H,15,16,17);2*6-8H,1-5H2,(H,12,13,14);1-2,6-8H,3-5H2,(H,12,13,14);5-7H,1-4H2,(H,11,12,13);3-6H,1-2H3/q4*+1;;;;;;;+1;;;;;;;;;/p-5.
What are the key properties of bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate?
bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate has a molecular weight of 5238.70 g/mol, XLogP of 62.18, 51 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate);2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate;3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate;bis(1-(4-butoxynaphthalen-1-yl)thiolan-1-ium);cyclohexyl-methyl-phenylsulfanium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-oxo-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;1,1-difluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;bis((4-hydroxynaphthalen-1-yl)-dimethylsulfanium);(4-hydroxyphenyl)-dimethylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfonate is sourced from PubChem (CID 158742693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).