4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium)

C156H170F20I2O21S8 — CID 161073257

IUPAC4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium)
SMILESCC(C)c1ccc([I+]c2ccc(C(C)C)cc2)cc1.CCC(C)(C)Oc1ccc([I+]c2ccc(OC(C)(C)CC)cc2)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].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)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)C(F)c1ccc2ccccc2c1.c1ccc([S+](c2ccccc2)C23CC4CC(CC(C4)C2)C3)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H30IO2.C22H25S.C18H22I.2C18H15S.C15H21F3O5S.C14H19F3O3S.C13H18F2O5S.C12H9F3O3S.C4HF9O3S/c1-7-21(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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;15-13(14(16,17)21(18,19)20)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(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;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h9-16H,7-8H2,1-6H3;1-10,17-19H,11-16H2;5-14H,1-4H3;2*1-15H;9-12H,1-8H2,(H,20,21,22);6-13H,1-5H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);1-7,11H,(H,16,17,18);(H,14,15,16)/q5*+1;;;;;/p-5
InChIKeyUEXXLYMNDBJZHA-UHFFFAOYSA-I
MW3271.36 g/mol
LogP32.49
Rot. Bonds40

About 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium)

4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium) (PubChem CID 161073257) has the molecular formula C156H170F20I2O21S8 and a molecular weight of 3271.36 g/mol. Its IUPAC name is 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium).

Molecular Properties

Compound Name4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium)
PubChem CID161073257
Molecular FormulaC156H170F20I2O21S8
Molecular Weight3271.36 g/mol
Exact Mass3268.78
IUPAC Name4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium)
SMILESCC(C)c1ccc([I+]c2ccc(C(C)C)cc2)cc1.CCC(C)(C)Oc1ccc([I+]c2ccc(OC(C)(C)CC)cc2)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].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)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)C(F)c1ccc2ccccc2c1.c1ccc([S+](c2ccccc2)C23CC4CC(CC(C4)C2)C3)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H30IO2.C22H25S.C18H22I.2C18H15S.C15H21F3O5S.C14H19F3O3S.C13H18F2O5S.C12H9F3O3S.C4HF9O3S/c1-7-21(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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;15-13(14(16,17)21(18,19)20)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(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;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h9-16H,7-8H2,1-6H3;1-10,17-19H,11-16H2;5-14H,1-4H3;2*1-15H;9-12H,1-8H2,(H,20,21,22);6-13H,1-5H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);1-7,11H,(H,16,17,18);(H,14,15,16)/q5*+1;;;;;/p-5
InChIKeyUEXXLYMNDBJZHA-UHFFFAOYSA-I
XLogP32.49
TPSA357.06 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003271.36
LogP ≤ 532.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium)?
The IUPAC name of 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium) (CID 161073257) is 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium).
What is the SMILES notation for 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium)?
The canonical SMILES for 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium) is CC(C)c1ccc([I+]c2ccc(C(C)C)cc2)cc1.CCC(C)(C)Oc1ccc([I+]c2ccc(OC(C)(C)CC)cc2)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].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)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C(F)(F)C(F)c1ccc2ccccc2c1.c1ccc([S+](c2ccccc2)C23CC4CC(CC(C4)C2)C3)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium)?
The InChIKey is UEXXLYMNDBJZHA-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H30IO2.C22H25S.C18H22I.2C18H15S.C15H21F3O5S.C14H19F3O3S.C13H18F2O5S.C12H9F3O3S.C4HF9O3S/c1-7-21(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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;15-13(14(16,17)21(18,19)20)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(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;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h9-16H,7-8H2,1-6H3;1-10,17-19H,11-16H2;5-14H,1-4H3;2*1-15H;9-12H,1-8H2,(H,20,21,22);6-13H,1-5H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);1-7,11H,(H,16,17,18);(H,14,15,16)/q5*+1;;;;;/p-5.
What are the key properties of 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium)?
4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium) has a molecular weight of 3271.36 g/mol, XLogP of 32.49, 40 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;1-adamantyl(diphenyl)sulfanium;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-naphthalen-2-ylethanesulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 161073257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).