4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid

C116H152F14O33S8 — CID 158665656

About 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid

4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid (PubChem CID 158665656) has the molecular formula C116H152F14O33S8 and a molecular weight of 2596.97 g/mol. Its IUPAC name is 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid
• PubChem CID: 158665656
• Molecular Formula: C116H152F14O33S8
• Molecular Weight: 2596.97 g/mol
• Exact Mass: 2594.78
• IUPAC Name: 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)O)c(C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OC1CCCCC1)c1cc(C(=O)OC2CCCCC2)cc(S(=O)(=O)O)c1.O=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc(S(=O)(=O)O)c1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
• InChI: InChI=1S/C30H38O7S.C20H26O7S.C19H20F6O6S2.C18H30O3S.C15H18F6O6S2.C14H20F2O4S/c31-27(36-16-29-10-18-1-19(11-29)3-20(2-18)12-29)24-7-25(9-26(8-24)38(33,34)35)28(32)37-17-30-13-21-4-22(14-30)6-23(5-21)15-30;21-19(26-16-7-3-1-4-8-16)14-11-15(13-18(12-14)28(23,24)25)20(22)27-17-9-5-2-6-10-17;20-17(21,18(22,23)32(26,27)28)19(24,25)33(29,30)31-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)9;1-8(2)10-6-5-7-11(9(3)4)12(10)27-29(25,26)15(20,21)13(16,17)14(18,19)28(22,23)24;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h7-9,18-23H,1-6,10-17H2,(H,33,34,35);11-13,16-17H,1-10H2,(H,23,24,25);1-4,11-13H,5-10H2,(H,26,27,28);10-11H,1-9H3,(H,19,20,21);5-9H,1-4H3,(H,22,23,24);9-11H,1-8H2,(H,18,19,20)
• InChIKey: IDHYNIUGFZKNNI-UHFFFAOYSA-N
• XLogP: 26.37
• TPSA: 535.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2596.97
LogP ≤ 5	26.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid?

The IUPAC name of 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid (CID 158665656) is 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid.

What is the SMILES notation for 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid?

The canonical SMILES for 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid is CC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)O)c(C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OC1CCCCC1)c1cc(C(=O)OC2CCCCC2)cc(S(=O)(=O)O)c1.O=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc(S(=O)(=O)O)c1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.

What is the InChIKey of 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid?

The InChIKey is IDHYNIUGFZKNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O7S.C20H26O7S.C19H20F6O6S2.C18H30O3S.C15H18F6O6S2.C14H20F2O4S/c31-27(36-16-29-10-18-1-19(11-29)3-20(2-18)12-29)24-7-25(9-26(8-24)38(33,34)35)28(32)37-17-30-13-21-4-22(14-30)6-23(5-21)15-30;21-19(26-16-7-3-1-4-8-16)14-11-15(13-18(12-14)28(23,24)25)20(22)27-17-9-5-2-6-10-17;20-17(21,18(22,23)32(26,27)28)19(24,25)33(29,30)31-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16;1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)9;1-8(2)10-6-5-7-11(9(3)4)12(10)27-29(25,26)15(20,21)13(16,17)14(18,19)28(22,23)24;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h7-9,18-23H,1-6,10-17H2,(H,33,34,35);11-13,16-17H,1-10H2,(H,23,24,25);1-4,11-13H,5-10H2,(H,26,27,28);10-11H,1-9H3,(H,19,20,21);5-9H,1-4H3,(H,22,23,24);9-11H,1-8H2,(H,18,19,20).

What are the key properties of 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid?

4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid has a molecular weight of 2596.97 g/mol, XLogP of 26.37, 33 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;2,4,6-tritert-butylbenzenesulfonic acid is sourced from PubChem (CID 158665656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).