Question 1

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-cyclohexyloxycarbonylcyclohexanecarbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-octadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-propan-2-yloxycarbonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate?

Accepted Answer

The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-cyclohexyloxycarbonylcyclohexanecarbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-octadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-propan-2-yloxycarbonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate (CID 157194244) is 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-cyclohexyloxycarbonylcyclohexanecarbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-octadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-propan-2-yloxycarbonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate.

Question 2

What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-cyclohexyloxycarbonylcyclohexanecarbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-octadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-propan-2-yloxycarbonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate?

Accepted Answer

The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-cyclohexyloxycarbonylcyclohexanecarbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-octadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-propan-2-yloxycarbonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate is CC(C)OC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC1(C)Cc2cccc(OCCOC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c2O1.CCCCCCCCCCCCCCCCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC2CC1C1C3CCC(C3)C21.O=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(OC1CCCCC1)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=S(=O)([O-])CC(OCCOc1ccc2c(c1)CCCC2)(C(F)(F)F)C(F)(F)F.O=S(=O)([O-])CC(OCCOc1cccc2c1CCCC2)(C(F)(F)F)C(F)(F)F.

Question 3

What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-cyclohexyloxycarbonylcyclohexanecarbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-octadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-propan-2-yloxycarbonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate?

Accepted Answer

The InChIKey is AQBAXIVYLSZAFW-UHFFFAOYSA-E. The full InChI is InChI=1S/C22H38F6O5S.C19H24F6O7S.C18H24F6O7S.C17H20F6O7S.C17H20F6O5S.C16H18F6O6S.2C16H18F6O5S.C8H10F6O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(29)33-20(21(23,24)25,22(26,27)28)18-34(30,31)32;20-18(21,22)17(19(23,24)25,9-33(28,29)30)32-16(27)14-11-7-6-10(8-11)13(14)15(26)31-12-4-2-1-3-5-12;19-17(20,21)16(18(22,23)24,10-32(27,28)29)31-15(26)13-9-5-4-8-12(13)14(25)30-11-6-2-1-3-7-11;18-16(19,20)15(17(21,22)23,8-31(26,27)28)30-12(24)7-29-13(25)14-4-9-1-10(5-14)3-11(2-9)6-14;18-16(19,20)15(17(21,22)23,6-29(25,26)27)28-14(24)11-5-9-4-10(11)13-8-2-1-7(3-8)12(9)13;1-13(2)8-10-4-3-5-11(12(10)28-13)26-6-7-27-14(15(17,18)19,16(20,21)22)9-29(23,24)25;17-15(18,19)14(16(20,21)22,10-28(23,24)25)27-9-8-26-13-7-3-5-11-4-1-2-6-12(11)13;17-15(18,19)14(16(20,21)22,10-28(23,24)25)27-8-7-26-13-6-5-11-3-1-2-4-12(11)9-13;1-4(2)19-5(15)20-6(7(9,10)11,8(12,13)14)3-21(16,17)18/h2-18H2,1H3,(H,30,31,32);10-14H,1-9H2,(H,28,29,30);11-13H,1-10H2,(H,27,28,29);9-11H,1-8H2,(H,26,27,28);7-13H,1-6H2,(H,25,26,27);3-5H,6-9H2,1-2H3,(H,23,24,25);3,5,7H,1-2,4,6,8-10H2,(H,23,24,25);5-6,9H,1-4,7-8,10H2,(H,23,24,25);4H,3H2,1-2H3,(H,16,17,18)/p-9.

Question 4

What are the key properties of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-cyclohexyloxycarbonylcyclohexanecarbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-octadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-propan-2-yloxycarbonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate?

Accepted Answer

2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-cyclohexyloxycarbonylcyclohexanecarbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-octadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-propan-2-yloxycarbonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 4134.53 g/mol, XLogP of 32.15, 66 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-cyclohexyloxycarbonylcyclohexanecarbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-octadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-propan-2-yloxycarbonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 157194244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-cyclohexyloxycarbonylcyclohexanecarbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-octadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-propan-2-yloxycarbonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID	157194244
Molecular Formula	C149H181F54O53S9-9
Molecular Weight	4134.53 g/mol
Exact Mass	4131.81
IUPAC Name	2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(3-cyclohexyloxycarbonylbicyclo[2.2.1]heptane-2-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2-cyclohexyloxycarbonylcyclohexanecarbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-octadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-propan-2-yloxycarbonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethoxy]-2-(trifluoromethyl)propane-1-sulfonate
SMILES	CC(C)OC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC1(C)Cc2cccc(OCCOC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c2O1.CCCCCCCCCCCCCCCCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CC2CC1C1C3CCC(C3)C21.O=C(OC1CCCCC1)C1C2CCC(C2)C1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(OC1CCCCC1)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=S(=O)([O-])CC(OCCOc1ccc2c(c1)CCCC2)(C(F)(F)F)C(F)(F)F.O=S(=O)([O-])CC(OCCOc1cccc2c1CCCC2)(C(F)(F)F)C(F)(F)F
InChI	InChI=1S/C22H38F6O5S.C19H24F6O7S.C18H24F6O7S.C17H20F6O7S.C17H20F6O5S.C16H18F6O6S.2C16H18F6O5S.C8H10F6O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(29)33-20(21(23,24)25,22(26,27)28)18-34(30,31)32;20-18(21,22)17(19(23,24)25,9-33(28,29)30)32-16(27)14-11-7-6-10(8-11)13(14)15(26)31-12-4-2-1-3-5-12;19-17(20,21)16(18(22,23)24,10-32(27,28)29)31-15(26)13-9-5-4-8-12(13)14(25)30-11-6-2-1-3-7-11;18-16(19,20)15(17(21,22)23,8-31(26,27)28)30-12(24)7-29-13(25)14-4-9-1-10(5-14)3-11(2-9)6-14;18-16(19,20)15(17(21,22)23,6-29(25,26)27)28-14(24)11-5-9-4-10(11)13-8-2-1-7(3-8)12(9)13;1-13(2)8-10-4-3-5-11(12(10)28-13)26-6-7-27-14(15(17,18)19,16(20,21)22)9-29(23,24)25;17-15(18,19)14(16(20,21)22,10-28(23,24)25)27-9-8-26-13-7-3-5-11-4-1-2-6-12(11)13;17-15(18,19)14(16(20,21)22,10-28(23,24)25)27-8-7-26-13-6-5-11-3-1-2-4-12(11)9-13;1-4(2)19-5(15)20-6(7(9,10)11,8(12,13)14)3-21(16,17)18/h2-18H2,1H3,(H,30,31,32);10-14H,1-9H2,(H,28,29,30);11-13H,1-10H2,(H,27,28,29);9-11H,1-8H2,(H,26,27,28);7-13H,1-6H2,(H,25,26,27);3-5H,6-9H2,1-2H3,(H,23,24,25);3,5,7H,1-2,4,6,8-10H2,(H,23,24,25);5-6,9H,1-4,7-8,10H2,(H,23,24,25);4H,3H2,1-2H3,(H,16,17,18)/p-9
InChIKey	AQBAXIVYLSZAFW-UHFFFAOYSA-E
XLogP	32.15
TPSA	825.34 Å²
H-Bond Donors
H-Bond Acceptors	53
Rotatable Bonds	66
Heavy Atoms	265
Complexity	—

Rule	Value
MW ≤ 500	4134.53
LogP ≤ 5	32.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	53

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions