2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C116H154F24N2O31S11 — CID 158528478

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 158528478) has the molecular formula C116H154F24N2O31S11 and a molecular weight of 2881.18 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate
• PubChem CID: 158528478
• Molecular Formula: C116H154F24N2O31S11
• Molecular Weight: 2881.18 g/mol
• Exact Mass: 2878.71
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate
• SMILES: CC(C)c1cc(C(C)C)cc(C2CCCCC2)c1.CCCCCCCCCCCCSc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)(N1CCC2CCCCC2C1)C(F)(F)C(F)(F)C(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)n1ccc2ccccc21.O=S(=O)(O)c1ccccc1OCC12CC3CC(CC(C3)C1)C2.O=S(=O)(Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)C(F)(F)C(F)F.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C27H36F6O3S.C18H26F4O3S2.C18H28.C17H22O4S.C13H18F2O5S.C12H17F6NO2S.C11H7F6NO5S2.3O3S/c28-25(29)26(30,31)27(32,33)37(34,35)36-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20;1-13(2)16-10-17(14(3)4)12-18(11-16)15-8-6-5-7-9-15;18-22(19,20)16-4-2-1-3-15(16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;13-10(14)11(15,16)12(17,18)22(20,21)19-6-5-8-3-1-2-4-9(8)7-19;12-9(13,11(16,17)25(21,22)23)10(14,15)24(19,20)18-6-5-7-3-1-2-4-8(7)18;3*1-4(2)3/h16-20,25H,1-15H2;2-12H2,1H3,(H,23,24,25);10-15H,5-9H2,1-4H3;1-4,12-14H,5-11H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);8-10H,1-7H2;1-6H,(H,21,22,23)
• InChIKey: HNBNLQXWVBFGNL-UHFFFAOYSA-N
• XLogP: 30.11
• TPSA: 526.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 41
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2881.18
LogP ≤ 5	30.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 158528478) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate is CC(C)c1cc(C(C)C)cc(C2CCCCC2)c1.CCCCCCCCCCCCSc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)(N1CCC2CCCCC2C1)C(F)(F)C(F)(F)C(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)n1ccc2ccccc21.O=S(=O)(O)c1ccccc1OCC12CC3CC(CC(C3)C1)C2.O=S(=O)(Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)C(F)(F)C(F)F.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate?

The InChIKey is HNBNLQXWVBFGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F6O3S.C18H26F4O3S2.C18H28.C17H22O4S.C13H18F2O5S.C12H17F6NO2S.C11H7F6NO5S2.3O3S/c28-25(29)26(30,31)27(32,33)37(34,35)36-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20;1-13(2)16-10-17(14(3)4)12-18(11-16)15-8-6-5-7-9-15;18-22(19,20)16-4-2-1-3-15(16)21-11-17-8-12-5-13(9-17)7-14(6-12)10-17;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;13-10(14)11(15,16)12(17,18)22(20,21)19-6-5-8-3-1-2-4-9(8)7-19;12-9(13,11(16,17)25(21,22)23)10(14,15)24(19,20)18-6-5-7-3-1-2-4-8(7)18;3*1-4(2)3/h16-20,25H,1-15H2;2-12H2,1H3,(H,23,24,25);10-15H,5-9H2,1-4H3;1-4,12-14H,5-11H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19);8-10H,1-7H2;1-6H,(H,21,22,23);;;.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 2881.18 g/mol, XLogP of 30.11, 41 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-(1-adamantylmethoxy)benzenesulfonic acid;1-cyclohexyl-3,5-di(propan-2-yl)benzene;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-indol-1-ylsulfonylpropane-1-sulfonic acid;2-(1,1,2,2,3,3-hexafluoropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;tris(sulfur trioxide);(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 158528478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).