3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C99H128F6O27S5 — CID 157301847

About 3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 157301847) has the molecular formula C99H128F6O27S5 and a molecular weight of 2024.41 g/mol. Its IUPAC name is 3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
• PubChem CID: 157301847
• Molecular Formula: C99H128F6O27S5
• Molecular Weight: 2024.41 g/mol
• Exact Mass: 2022.72
• IUPAC Name: 3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
• SMILES: CC(C)c1cccc(C(C)C)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.CC1(OC(=O)c2cc(C(=O)OC3(C)C4CC5CC(C4)CC3C5)cc(S(=O)(=O)O)c2)C2CC3CC(C2)CC1C3.O=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc(S(=O)(=O)O)c1.O=C(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)cc(S(=O)(=O)O)c1
• InChI: InChI=1S/2C30H38O7S.C24H34O7S.C15H18F6O6S2/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;1-29(22-5-16-3-17(7-22)8-23(29)6-16)36-27(31)20-13-21(15-26(14-20)38(33,34)35)28(32)37-30(2)24-9-18-4-19(11-24)12-25(30)10-18;25-23(30-13-11-18-7-3-1-4-8-18)20-15-21(17-22(16-20)32(27,28)29)24(26)31-14-12-19-9-5-2-6-10-19;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/h7-9,18-23H,1-6,10-17H2,(H,33,34,35);13-19,22-25H,3-12H2,1-2H3,(H,33,34,35);15-19H,1-14H2,(H,27,28,29);5-9H,1-4H3,(H,22,23,24)
• InChIKey: BBZNELLDPNOQGH-UHFFFAOYSA-N
• XLogP: 20.89
• TPSA: 418.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2024.41
LogP ≤ 5	20.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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 3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The IUPAC name of 3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 157301847) is 3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

What is the SMILES notation for 3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The canonical SMILES for 3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CC(C)c1cccc(C(C)C)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.CC1(OC(=O)c2cc(C(=O)OC3(C)C4CC5CC(C4)CC3C5)cc(S(=O)(=O)O)c2)C2CC3CC(C2)CC1C3.O=C(OCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)OCC23CC4CC(CC(C4)C2)C3)cc(S(=O)(=O)O)c1.O=C(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)cc(S(=O)(=O)O)c1.

What is the InChIKey of 3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

The InChIKey is BBZNELLDPNOQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H38O7S.C24H34O7S.C15H18F6O6S2/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;1-29(22-5-16-3-17(7-22)8-23(29)6-16)36-27(31)20-13-21(15-26(14-20)38(33,34)35)28(32)37-30(2)24-9-18-4-19(11-24)12-25(30)10-18;25-23(30-13-11-18-7-3-1-4-8-18)20-15-21(17-22(16-20)32(27,28)29)24(26)31-14-12-19-9-5-2-6-10-19;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/h7-9,18-23H,1-6,10-17H2,(H,33,34,35);13-19,22-25H,3-12H2,1-2H3,(H,33,34,35);15-19H,1-14H2,(H,27,28,29);5-9H,1-4H3,(H,22,23,24).

What are the key properties of 3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?

3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 2024.41 g/mol, XLogP of 20.89, 29 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(1-adamantylmethoxycarbonyl)benzenesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;3-[2,6-di(propan-2-yl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 157301847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).