2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)

C128H122F29NO20S9 — CID 158632777

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) (PubChem CID 158632777) has the molecular formula C128H122F29NO20S9 and a molecular weight of 2833.92 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)
• PubChem CID: 158632777
• Molecular Formula: C128H122F29NO20S9
• Molecular Weight: 2833.92 g/mol
• Exact Mass: 2831.56
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)
• SMILES: Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=C(OC12CC3CC(CC(C3)C1)C2)C(CS(=O)(=O)[O-])C(F)(F)F.O=C(OCC(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=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C33H37O3S.C25H20F9S.2C18H15S.C14H19F3O5S.C13H18F2O5S.C4HF9O3S.C3F6NO4S2/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)35-21-31(34)36-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-13-5-15(3)22(16(4)6-13)35(20-8-14(2)7-17(10-20)23(26,27)28)21-11-18(24(29,30)31)9-19(12-21)25(32,33)34;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)11(7-23(19,20)21)12(18)22-13-4-8-1-9(5-13)3-10(2-8)6-13;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h4-15,24-27H,16-21H2,1-3H3;5-12H,1-4H3;2*1-15H;8-11H,1-7H2,(H,19,20,21);8-10H,1-7H2,(H,17,18,19);(H,14,15,16);/q4*+1;;;;-1/p-3
• InChIKey: HZJZFSPYGIHGJF-UHFFFAOYSA-K
• XLogP: 33.09
• TPSA: 342.11 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2833.92
LogP ≤ 5	33.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) (CID 158632777) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium).

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) is Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=C(OC12CC3CC(CC(C3)C1)C2)C(CS(=O)(=O)[O-])C(F)(F)F.O=C(OCC(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=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)?

The InChIKey is HZJZFSPYGIHGJF-UHFFFAOYSA-K. The full InChI is InChI=1S/C33H37O3S.C25H20F9S.2C18H15S.C14H19F3O5S.C13H18F2O5S.C4HF9O3S.C3F6NO4S2/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)35-21-31(34)36-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-13-5-15(3)22(16(4)6-13)35(20-8-14(2)7-17(10-20)23(26,27)28)21-11-18(24(29,30)31)9-19(12-21)25(32,33)34;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)11(7-23(19,20)21)12(18)22-13-4-8-1-9(5-13)3-10(2-8)6-13;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h4-15,24-27H,16-21H2,1-3H3;5-12H,1-4H3;2*1-15H;8-11H,1-7H2,(H,19,20,21);8-10H,1-7H2,(H,17,18,19);(H,14,15,16);/q4*+1;;;;-1/p-3.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) has a molecular weight of 2833.92 g/mol, XLogP of 33.09, 27 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(1-adamantyloxycarbonyl)-3,3,3-trifluoropropane-1-sulfonate;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 158632777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).