2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantyl(diphenyl)sulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;molecular hydrogen;(4-octa-1,3,5,7-tetraynoxyphenyl)-(4-octoxyphenyl)iodanium;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate

C170H227F12I3O29S8 — CID 158111395

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantyl(diphenyl)sulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;molecular hydrogen;(4-octa-1,3,5,7-tetraynoxyphenyl)-(4-octoxyphenyl)iodanium;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantyl(diphenyl)sulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;molecular hydrogen;(4-octa-1,3,5,7-tetraynoxyphenyl)-(4-octoxyphenyl)iodanium;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate (PubChem CID 158111395) has the molecular formula C170H227F12I3O29S8 and a molecular weight of 3599.88 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantyl(diphenyl)sulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;molecular hydrogen;(4-octa-1,3,5,7-tetraynoxyphenyl)-(4-octoxyphenyl)iodanium;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantyl(diphenyl)sulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;molecular hydrogen;(4-octa-1,3,5,7-tetraynoxyphenyl)-(4-octoxyphenyl)iodanium;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate
• PubChem CID: 158111395
• Molecular Formula: C170H227F12I3O29S8
• Molecular Weight: 3599.88 g/mol
• Exact Mass: 3597.10
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantyl(diphenyl)sulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;molecular hydrogen;(4-octa-1,3,5,7-tetraynoxyphenyl)-(4-octoxyphenyl)iodanium;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate
• SMILES: C#CC#CC#CC#COc1ccc([I+]c2ccc(OCCCCCCCC)cc2)cc1.CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)c1ccc([I+]c2ccc(C(C)C)cc2)cc1.CCC(C)(C)Oc1ccc([I+]c2ccc(OC(C)(C)CC)cc2)cc1.O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)c1ccc2ccccc2c1.O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].c1ccc([S+](c2ccccc2)C23CC4CC(CC(C4)C2)C3)cc1
• InChI: InChI=1S/C28H26IO2.C22H30IO2.C22H25S.C19H27OS.C18H22I.C15H21F3O5S.C13H18F2O5S.C12H9F3O3S.C12H18F2O3S.C9H10F2O8S2.13H2/c1-3-5-7-9-11-13-23-30-27-19-15-25(16-20-27)29-26-17-21-28(22-18-26)31-24-14-12-10-8-6-4-2;1-7-21(3,4)24-19-13-9-17(10-14-19)23-18-11-15-20(16-12-18)25-22(5,6)8-2;1-3-7-20(8-4-1)23(21-9-5-2-6-10-21)22-14-17-11-18(15-22)13-19(12-17)16-22;1-15(21-13-5-6-14-21)19(20)18-11-9-17(10-12-18)16-7-3-2-4-8-16;1-13(2)15-5-9-17(10-6-15)19-18-11-7-16(8-12-18)14(3)4;16-12(15(17,18)24(20,21)22)1-2-23-13(19)14-6-9-3-10(7-14)5-11(4-9)8-14;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(12(14,15)19(16,17)18)10-6-5-8-3-1-2-4-9(8)7-10;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;10-9(11,21(15,16)17)8(12)18-6-3-1-4-5(2-3)20(13,14)19-7(4)6;;;;;;;;;;;;;/h1,15-22H,4,6,8,10,12,14,24H2,2H3;9-16H,7-8H2,1-6H3;1-10,17-19H,11-16H2;9-12,15-16H,2-8,13-14H2,1H3;5-14H,1-4H3;9-12H,1-8H2,(H,20,21,22);8-10H,1-7H2,(H,17,18,19);1-7,11H,(H,16,17,18);8-10H,1-7H2,(H,15,16,17);3-7H,1-2H2,(H,15,16,17);13*1H/q5*+1;;;;;;;;;;;;;;;;;;/p-5
• InChIKey: FQMBQWWDOXEBQX-UHFFFAOYSA-I
• XLogP: 30.54
• TPSA: 462.26 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 49
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3599.88
LogP ≤ 5	30.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantyl(diphenyl)sulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;molecular hydrogen;(4-octa-1,3,5,7-tetraynoxyphenyl)-(4-octoxyphenyl)iodanium;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantyl(diphenyl)sulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;molecular hydrogen;(4-octa-1,3,5,7-tetraynoxyphenyl)-(4-octoxyphenyl)iodanium;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate (CID 158111395) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantyl(diphenyl)sulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;molecular hydrogen;(4-octa-1,3,5,7-tetraynoxyphenyl)-(4-octoxyphenyl)iodanium;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantyl(diphenyl)sulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;molecular hydrogen;(4-octa-1,3,5,7-tetraynoxyphenyl)-(4-octoxyphenyl)iodanium;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantyl(diphenyl)sulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;molecular hydrogen;(4-octa-1,3,5,7-tetraynoxyphenyl)-(4-octoxyphenyl)iodanium;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate is C#CC#CC#CC#COc1ccc([I+]c2ccc(OCCCCCCCC)cc2)cc1.CC(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(C)c1ccc([I+]c2ccc(C(C)C)cc2)cc1.CCC(C)(C)Oc1ccc([I+]c2ccc(OC(C)(C)CC)cc2)cc1.O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)c1ccc2ccccc2c1.O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].c1ccc([S+](c2ccccc2)C23CC4CC(CC(C4)C2)C3)cc1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantyl(diphenyl)sulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;molecular hydrogen;(4-octa-1,3,5,7-tetraynoxyphenyl)-(4-octoxyphenyl)iodanium;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate?

The InChIKey is FQMBQWWDOXEBQX-UHFFFAOYSA-I. The full InChI is InChI=1S/C28H26IO2.C22H30IO2.C22H25S.C19H27OS.C18H22I.C15H21F3O5S.C13H18F2O5S.C12H9F3O3S.C12H18F2O3S.C9H10F2O8S2.13H2/c1-3-5-7-9-11-13-23-30-27-19-15-25(16-20-27)29-26-17-21-28(22-18-26)31-24-14-12-10-8-6-4-2;1-7-21(3,4)24-19-13-9-17(10-14-19)23-18-11-15-20(16-12-18)25-22(5,6)8-2;1-3-7-20(8-4-1)23(21-9-5-2-6-10-21)22-14-17-11-18(15-22)13-19(12-17)16-22;1-15(21-13-5-6-14-21)19(20)18-11-9-17(10-12-18)16-7-3-2-4-8-16;1-13(2)15-5-9-17(10-6-15)19-18-11-7-16(8-12-18)14(3)4;16-12(15(17,18)24(20,21)22)1-2-23-13(19)14-6-9-3-10(7-14)5-11(4-9)8-14;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(12(14,15)19(16,17)18)10-6-5-8-3-1-2-4-9(8)7-10;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;10-9(11,21(15,16)17)8(12)18-6-3-1-4-5(2-3)20(13,14)19-7(4)6;;;;;;;;;;;;;/h1,15-22H,4,6,8,10,12,14,24H2,2H3;9-16H,7-8H2,1-6H3;1-10,17-19H,11-16H2;9-12,15-16H,2-8,13-14H2,1H3;5-14H,1-4H3;9-12H,1-8H2,(H,20,21,22);8-10H,1-7H2,(H,17,18,19);1-7,11H,(H,16,17,18);8-10H,1-7H2,(H,15,16,17);3-7H,1-2H2,(H,15,16,17);13*1H/q5*+1;;;;;;;;;;;;;;;;;;/p-5.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantyl(diphenyl)sulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;molecular hydrogen;(4-octa-1,3,5,7-tetraynoxyphenyl)-(4-octoxyphenyl)iodanium;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantyl(diphenyl)sulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;molecular hydrogen;(4-octa-1,3,5,7-tetraynoxyphenyl)-(4-octoxyphenyl)iodanium;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate has a molecular weight of 3599.88 g/mol, XLogP of 30.54, 49 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantyl(diphenyl)sulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate;molecular hydrogen;(4-octa-1,3,5,7-tetraynoxyphenyl)-(4-octoxyphenyl)iodanium;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate is sourced from PubChem (CID 158111395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).