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;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate)

C162H191F11I2O34S11 — CID 159245542

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;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate)

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;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate) (PubChem CID 159245542) has the molecular formula C162H191F11I2O34S11 and a molecular weight of 3497.80 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;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate).

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;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate)
• PubChem CID: 159245542
• Molecular Formula: C162H191F11I2O34S11
• Molecular Weight: 3497.80 g/mol
• Exact Mass: 3494.81
• 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;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate)
• SMILES: CC(C)c1ccc([I+]c2ccc(C(C)C)cc2)cc1.CCC(C)(C)Oc1ccc([I+]c2ccc(OC(C)(C)CC)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-].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)CC12CC3CC(CC(C3)C1)C2.O=S(=O)(c1ccccc1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)C23CC4CC(CC(C4)C2)C3)cc1
• InChI: InChI=1S/C24H19O2S2.C22H30IO2.C22H25S.C18H22I.C18H23OS.C15H21F3O5S.C13H18F2O5S.C12H18F2O3S.2C9H10F2O8S2/c25-28(26,23-14-8-3-9-15-23)24-18-16-22(17-19-24)27(20-10-4-1-5-11-20)21-12-6-2-7-13-21;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;1-13(2)15-5-9-17(10-6-15)19-18-11-7-16(8-12-18)14(3)4;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;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;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*10-9(11,21(15,16)17)8(12)18-6-3-1-4-5(2-3)20(13,14)19-7(4)6/h1-19H;9-16H,7-8H2,1-6H3;1-10,17-19H,11-16H2;5-14H,1-4H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;9-12H,1-8H2,(H,20,21,22);8-10H,1-7H2,(H,17,18,19);8-10H,1-7H2,(H,15,16,17);2*3-7H,1-2H2,(H,15,16,17)/q5*+1;;;;;/p-5
• InChIKey: KUQDKZOCQNPQAJ-UHFFFAOYSA-I
• XLogP: 26.68
• TPSA: 539.77 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 44
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3497.80
LogP ≤ 5	26.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate)?

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;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate) (CID 159245542) 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;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate).

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;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate)?

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;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate) is CC(C)c1ccc([I+]c2ccc(C(C)C)cc2)cc1.CCC(C)(C)Oc1ccc([I+]c2ccc(OC(C)(C)CC)cc2)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)[O-].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)CC12CC3CC(CC(C3)C1)C2.O=S(=O)(c1ccccc1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.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;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate)?

The InChIKey is KUQDKZOCQNPQAJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C24H19O2S2.C22H30IO2.C22H25S.C18H22I.C18H23OS.C15H21F3O5S.C13H18F2O5S.C12H18F2O3S.2C9H10F2O8S2/c25-28(26,23-14-8-3-9-15-23)24-18-16-22(17-19-24)27(20-10-4-1-5-11-20)21-12-6-2-7-13-21;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;1-13(2)15-5-9-17(10-6-15)19-18-11-7-16(8-12-18)14(3)4;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;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;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*10-9(11,21(15,16)17)8(12)18-6-3-1-4-5(2-3)20(13,14)19-7(4)6/h1-19H;9-16H,7-8H2,1-6H3;1-10,17-19H,11-16H2;5-14H,1-4H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;9-12H,1-8H2,(H,20,21,22);8-10H,1-7H2,(H,17,18,19);8-10H,1-7H2,(H,15,16,17);2*3-7H,1-2H2,(H,15,16,17)/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;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate)?

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;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate) has a molecular weight of 3497.80 g/mol, XLogP of 26.68, 44 rotatable bonds, 0 hydrogen bond donors, and 34 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;[4-(benzenesulfonyl)phenyl]-diphenylsulfanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-1,1-difluoro-2-oxoethanesulfonate) is sourced from PubChem (CID 159245542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).