About 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium)
2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium) (PubChem CID 158085531) has the molecular formula C163H178F38O36S8
and a molecular weight of 3691.64 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium).
Frequently Asked Questions
What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium)?
The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium) (CID 158085531) is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium).
What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium)?
The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium) is C[C@H](CCC(=O)OC(C)(CS(=O)(=O)[O-])C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[C@H](CCC(=O)OCCCC(=O)OC(C)(CS(=O)(=O)[O-])C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)C(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccccc1.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C13.
What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium)?
The InChIKey is FNLULTZVMPRBKD-VFNIPFQBSA-J. The full InChI is InChI=1S/C32H45F3O10S.C28H39F3O8S.C24H26F6O9S.4C17H16F5OS.C11H8F6O5S/c1-18(7-10-26(39)44-13-5-6-27(40)45-30(3,32(33,34)35)17-46(41,42)43)21-8-9-22-28-23(16-25(38)31(21,22)4)29(2)12-11-20(36)14-19(29)15-24(28)37;1-15(5-8-23(35)39-26(3,28(29,30)31)14-40(36,37)38)18-6-7-19-24-20(13-22(34)27(18,19)4)25(2)10-9-17(32)11-16(25)12-21(24)33;25-23(26,27)22(24(28,29)30,8-40(34,35)36)39-19(32)15-13-4-12-14(15)18(31)37-16(12)17(13)38-20(33)21-5-9-1-10(6-21)3-11(2-9)7-21;4*18-16(19,17(20,21)22)11-23-14-7-8-15(24-9-3-4-10-24)13-6-2-1-5-12(13)14;12-10(13,14)9(11(15,16)17,6-23(19,20)21)22-8(18)7-4-2-1-3-5-7/h18-19,21-23,28H,5-17H2,1-4H3,(H,41,42,43);15-16,18-20,24H,5-14H2,1-4H3,(H,36,37,38);9-17H,1-8H2,(H,34,35,36);4*1-2,5-8H,3-4,9-11H2;1-5H,6H2,(H,19,20,21)/q;;;4*+1;/p-4/t18-,19+,21-,22+,23+,28+,29+,30?,31-;15-,16+,18-,19+,20+,24+,25+,26?,27-;;;;;;/m11....../s1.
What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium)?
2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium) has a molecular weight of 3691.64 g/mol, XLogP of 34.99, 44 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-benzoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;tetrakis(1-[4-(2,2,3,3,3-pentafluoropropoxy)naphthalen-1-yl]thiolan-1-ium) is sourced from PubChem (CID 158085531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).