4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic 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

C67H94F8O20S5 — CID 158375477

About 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic 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;3,5-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 158375477) has the molecular formula C67H94F8O20S5 and a molecular weight of 1531.79 g/mol. Its IUPAC name is 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic 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;3,5-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: 158375477
• Molecular Formula: C67H94F8O20S5
• Molecular Weight: 1531.79 g/mol
• Exact Mass: 1530.48
• IUPAC Name: 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic 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
• InChI: InChI=1S/C20H26O7S.C18H30O3S.C15H18F6O6S2.C14H20F2O4S/c21-19(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;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/h11-13,16-17H,1-10H2,(H,23,24,25);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: GVDCRVWCFCWBNI-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 330.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.79
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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;3,5-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;3,5-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 158375477) is 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic 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;3,5-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;3,5-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.

What is the InChIKey of 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic 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 GVDCRVWCFCWBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7S.C18H30O3S.C15H18F6O6S2.C14H20F2O4S/c21-19(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;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/h11-13,16-17H,1-10H2,(H,23,24,25);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;3,5-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;3,5-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 1531.79 g/mol, XLogP of 16.12, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic 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 158375477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).