Question 1

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfinate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2-tetrafluoroethanesulfinate;tris((4-tert-butylphenyl)-diphenylsulfanium);(4-cyclohexyloxyphenyl)-diphenylsulfanium;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;(4-hydroxyphenyl)-dimethylsulfanium;3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfinate);1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfinate;triphenylsulfanium?

Accepted Answer

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfinate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2-tetrafluoroethanesulfinate;tris((4-tert-butylphenyl)-diphenylsulfanium);(4-cyclohexyloxyphenyl)-diphenylsulfanium;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;(4-hydroxyphenyl)-dimethylsulfanium;3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfinate);1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfinate;triphenylsulfanium (CID 158203076) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfinate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2-tetrafluoroethanesulfinate;tris((4-tert-butylphenyl)-diphenylsulfanium);(4-cyclohexyloxyphenyl)-diphenylsulfanium;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;(4-hydroxyphenyl)-dimethylsulfanium;3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfinate);1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfinate;triphenylsulfanium.

Question 2

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfinate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2-tetrafluoroethanesulfinate;tris((4-tert-butylphenyl)-diphenylsulfanium);(4-cyclohexyloxyphenyl)-diphenylsulfanium;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;(4-hydroxyphenyl)-dimethylsulfanium;3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfinate);1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfinate;triphenylsulfanium?

Accepted Answer

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfinate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2-tetrafluoroethanesulfinate;tris((4-tert-butylphenyl)-diphenylsulfanium);(4-cyclohexyloxyphenyl)-diphenylsulfanium;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;(4-hydroxyphenyl)-dimethylsulfanium;3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfinate);1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfinate;triphenylsulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(CC1CC2CC1C1C3C=CC(C3)C21)(S(=O)[O-])C(F)(F)F.CC(CC1CC2CC1C1C3CCC(C3)C21)(S(=O)[O-])C(F)(F)F.CC(CC1CC2CC1C1C3CCC(C3)C21)(S(=O)[O-])C(F)(F)F.C[S+](C)c1ccc(O)c2ccccc12.C[S+](C)c1ccc(O)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(O)C1C2CCC(C2)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.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-])C(F)(F)C(F)(F)C1CC2C=CC1C2.O=S([O-])C(F)(F)CC1CC2CCC1C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccc(OC3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

Question 3

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfinate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2-tetrafluoroethanesulfinate;tris((4-tert-butylphenyl)-diphenylsulfanium);(4-cyclohexyloxyphenyl)-diphenylsulfanium;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;(4-hydroxyphenyl)-dimethylsulfanium;3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfinate);1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfinate;triphenylsulfanium?

Accepted Answer

The InChIKey is GBEBXOGJAPPGAT-UHFFFAOYSA-I. The full InChI is InChI=1S/C24H25OS.3C22H23S.C18H13S.C18H15S.2C16H23F3O2S.C16H21F3O2S.C15H18F6O3S.C14H17F5O5S.C12H13F5O7S.C12H12OS.C12H15OS.C9H10F4O2S.C9H14F2O2S.C8H12F2O3S.C8H10OS/c1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;3*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-15(22(20)21,16(17,18)19)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;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;13-11(14,15)10(12(16,17)25(21,22)23)24-9(20)7-5-2-1-4(3-5)6(7)8(18)19;1-14(2)12-8-7-11(13)9-5-3-4-6-10(9)12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;10-8(11,9(12,13)16(14)15)7-4-5-1-2-6(7)3-5;10-9(11,14(12)13)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/h2-3,6-9,12-20H,1,4-5,10-11H2;3*4-17H,1-3H3;1-13H;1-15H;2*8-14H,2-7H2,1H3,(H,20,21);2-3,8-14H,4-7H2,1H3,(H,20,21);6-12H,1-5H2,(H,22,23,24);7-10H,1-6H2,(H,21,22,23);4-7,10H,1-3H2,(H,18,19)(H,21,22,23);3-8H,1-2H3;1-3,6-7H,4-5,8-10H2;1-2,5-7H,3-4H2,(H,14,15);6-8H,1-5H2,(H,12,13);5-7H,1-4H2,(H,11,12,13);3-6H,1-2H3/q6*+1;;;;;;;;+1;;;;/p-5.

Question 4

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfinate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2-tetrafluoroethanesulfinate;tris((4-tert-butylphenyl)-diphenylsulfanium);(4-cyclohexyloxyphenyl)-diphenylsulfanium;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;(4-hydroxyphenyl)-dimethylsulfanium;3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfinate);1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfinate;triphenylsulfanium?

Accepted Answer

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfinate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2-tetrafluoroethanesulfinate;tris((4-tert-butylphenyl)-diphenylsulfanium);(4-cyclohexyloxyphenyl)-diphenylsulfanium;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;(4-hydroxyphenyl)-dimethylsulfanium;3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfinate);1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfinate;triphenylsulfanium has a molecular weight of 5302.55 g/mol, XLogP of 68.11, 53 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfinate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2-tetrafluoroethanesulfinate;tris((4-tert-butylphenyl)-diphenylsulfanium);(4-cyclohexyloxyphenyl)-diphenylsulfanium;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;(4-hydroxyphenyl)-dimethylsulfanium;3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfinate);1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfinate;triphenylsulfanium is sourced from PubChem (CID 158203076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfinate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2-tetrafluoroethanesulfinate;tris((4-tert-butylphenyl)-diphenylsulfanium);(4-cyclohexyloxyphenyl)-diphenylsulfanium;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;(4-hydroxyphenyl)-dimethylsulfanium;3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfinate);1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfinate;triphenylsulfanium
PubChem CID	158203076
Molecular Formula	C273H305F33O32S18+2
Molecular Weight	5302.55 g/mol
Exact Mass	5297.67
IUPAC Name	2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfinate;2-bicyclo[2.2.1]heptanyl(difluoro)methanesulfonate;2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,2,2-tetrafluoroethanesulfinate;tris((4-tert-butylphenyl)-diphenylsulfanium);(4-cyclohexyloxyphenyl)-diphenylsulfanium;1,1,2,2,3,3-hexafluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-1-sulfonate;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;(4-hydroxyphenyl)-dimethylsulfanium;3-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propane-2-sulfinate);1,1,1-trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propane-2-sulfinate;triphenylsulfanium
SMILES	CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(CC1CC2CC1C1C3C=CC(C3)C21)(S(=O)[O-])C(F)(F)F.CC(CC1CC2CC1C1C3CCC(C3)C21)(S(=O)[O-])C(F)(F)F.CC(CC1CC2CC1C1C3CCC(C3)C21)(S(=O)[O-])C(F)(F)F.C[S+](C)c1ccc(O)c2ccccc12.C[S+](C)c1ccc(O)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(O)C1C2CCC(C2)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.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-])C(F)(F)C(F)(F)C1CC2C=CC1C2.O=S([O-])C(F)(F)CC1CC2CCC1C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccc(OC3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChI	InChI=1S/C24H25OS.3C22H23S.C18H13S.C18H15S.2C16H23F3O2S.C16H21F3O2S.C15H18F6O3S.C14H17F5O5S.C12H13F5O7S.C12H12OS.C12H15OS.C9H10F4O2S.C9H14F2O2S.C8H12F2O3S.C8H10OS/c1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;31-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;31-15(22(20)21,16(17,18)19)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;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;13-11(14,15)10(12(16,17)25(21,22)23)24-9(20)7-5-2-1-4(3-5)6(7)8(18)19;1-14(2)12-8-7-11(13)9-5-3-4-6-10(9)12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;10-8(11,9(12,13)16(14)15)7-4-5-1-2-6(7)3-5;10-9(11,14(12)13)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/h2-3,6-9,12-20H,1,4-5,10-11H2;34-17H,1-3H3;1-13H;1-15H;28-14H,2-7H2,1H3,(H,20,21);2-3,8-14H,4-7H2,1H3,(H,20,21);6-12H,1-5H2,(H,22,23,24);7-10H,1-6H2,(H,21,22,23);4-7,10H,1-3H2,(H,18,19)(H,21,22,23);3-8H,1-2H3;1-3,6-7H,4-5,8-10H2;1-2,5-7H,3-4H2,(H,14,15);6-8H,1-5H2,(H,12,13);5-7H,1-4H2,(H,11,12,13);3-6H,1-2H3/q6*+1;;;;;;;;+1;;;;/p-5
InChIKey	GBEBXOGJAPPGAT-UHFFFAOYSA-I
XLogP	68.11
TPSA	580.45 Å²
H-Bond Donors	5
H-Bond Acceptors	29
Rotatable Bonds	53
Heavy Atoms	356
Complexity	—

Rule	Value
MW ≤ 500	5302.55
LogP ≤ 5	68.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions