Question 1

What is the IUPAC name of 2-acetyloxy-1,1-difluoroethanesulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;tridecakis(triphenylsulfanium)?

Accepted Answer

The IUPAC name of 2-acetyloxy-1,1-difluoroethanesulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;tridecakis(triphenylsulfanium) (CID 157271640) is 2-acetyloxy-1,1-difluoroethanesulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;tridecakis(triphenylsulfanium).

Question 2

What is the SMILES notation for 2-acetyloxy-1,1-difluoroethanesulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;tridecakis(triphenylsulfanium)?

Accepted Answer

The canonical SMILES for 2-acetyloxy-1,1-difluoroethanesulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;tridecakis(triphenylsulfanium) is CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(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=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CC=CCC1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC=CCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C1C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

Question 3

What is the InChIKey of 2-acetyloxy-1,1-difluoroethanesulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;tridecakis(triphenylsulfanium)?

Accepted Answer

The InChIKey is AYPLSUIGEBSWAW-UHFFFAOYSA-A. The full InChI is InChI=1S/13C18H15S.C14H15F5O6S.C14H17F5O5S.C13H18F2O5S.C12H11F5O7S.C11H12F2O7S.C10H13F5O5S.C10H11F5O5S.C9H14F2O5S.C9H12F2O5S.C8H11F5O5S.C7H12F2O5S.C5H5F5O5S.C4H6F2O5S/c13*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)26(22,23)24)25-11(21)12-3-6-1-7(4-12)9(20)8(2-6)5-12;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;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;13-11(14,15)10(12(16,17)25(20,21)22)24-8(18)6-3-1-4-5(2-3)23-9(19)7(4)6;12-11(13,21(16,17)18)3-19-9(14)7-4-1-5-6(2-4)20-10(15)8(5)7;2*11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6;2*10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17;1-6(2,3)5(10)14-4-7(8,9)15(11,12)13;1-2(11)15-3(4(6,7)8)5(9,10)16(12,13)14;1-3(7)11-2-4(5,6)12(8,9)10/h13*1-15H;6-8,10H,1-5H2,(H,22,23,24);7-10H,1-6H2,(H,21,22,23);8-10H,1-7H2,(H,17,18,19);3-7,10H,1-2H2,(H,20,21,22);4-8H,1-3H2,(H,16,17,18);6,8H,1-5H2,(H,17,18,19);1-2,6,8H,3-5H2,(H,17,18,19);7H,1-6H2,(H,13,14,15);1-2,7H,3-6H2,(H,13,14,15);4H,1-3H3,(H,15,16,17);4H2,1-3H3,(H,11,12,13);3H,1H3,(H,12,13,14);2H2,1H3,(H,8,9,10)/q13*+1;;;;;;;;;;;;;/p-13.

Question 4

What are the key properties of 2-acetyloxy-1,1-difluoroethanesulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;tridecakis(triphenylsulfanium)?

Accepted Answer

2-acetyloxy-1,1-difluoroethanesulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;tridecakis(triphenylsulfanium) has a molecular weight of 7512.25 g/mol, XLogP of 78.59, 87 rotatable bonds, 0 hydrogen bond donors, and 70 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-acetyloxy-1,1-difluoroethanesulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;tridecakis(triphenylsulfanium) is sourced from PubChem (CID 157271640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-acetyloxy-1,1-difluoroethanesulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;tridecakis(triphenylsulfanium)
PubChem CID	157271640
Molecular Formula	C360H339F47O70S26
Molecular Weight	7512.25 g/mol
Exact Mass	7505.50
IUPAC Name	2-acetyloxy-1,1-difluoroethanesulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(cyclohex-3-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1-difluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;tridecakis(triphenylsulfanium)
SMILES	CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(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=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CC=CCC1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C1C2CC3OC(=O)C1C3C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC=CCC1.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C1C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChI	InChI=1S/13C18H15S.C14H15F5O6S.C14H17F5O5S.C13H18F2O5S.C12H11F5O7S.C11H12F2O7S.C10H13F5O5S.C10H11F5O5S.C9H14F2O5S.C9H12F2O5S.C8H11F5O5S.C7H12F2O5S.C5H5F5O5S.C4H6F2O5S/c131-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)26(22,23)24)25-11(21)12-3-6-1-7(4-12)9(20)8(2-6)5-12;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;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;13-11(14,15)10(12(16,17)25(20,21)22)24-8(18)6-3-1-4-5(2-3)23-9(19)7(4)6;12-11(13,21(16,17)18)3-19-9(14)7-4-1-5-6(2-4)20-10(15)8(5)7;211-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6;210-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17;1-6(2,3)5(10)14-4-7(8,9)15(11,12)13;1-2(11)15-3(4(6,7)8)5(9,10)16(12,13)14;1-3(7)11-2-4(5,6)12(8,9)10/h131-15H;6-8,10H,1-5H2,(H,22,23,24);7-10H,1-6H2,(H,21,22,23);8-10H,1-7H2,(H,17,18,19);3-7,10H,1-2H2,(H,20,21,22);4-8H,1-3H2,(H,16,17,18);6,8H,1-5H2,(H,17,18,19);1-2,6,8H,3-5H2,(H,17,18,19);7H,1-6H2,(H,13,14,15);1-2,7H,3-6H2,(H,13,14,15);4H,1-3H3,(H,15,16,17);4H2,1-3H3,(H,11,12,13);3H,1H3,(H,12,13,14);2H2,1H3,(H,8,9,10)/q13*+1;;;;;;;;;;;;;/p-13
InChIKey	AYPLSUIGEBSWAW-UHFFFAOYSA-A
XLogP	78.59
TPSA	1155.17 Å²
H-Bond Donors
H-Bond Acceptors	70
Rotatable Bonds	87
Heavy Atoms	503
Complexity	—

Rule	Value
MW ≤ 500	7512.25
LogP ≤ 5	78.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	70

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions