2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid

C129H189F8NO29S8 — CID 159644748

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid (PubChem CID 159644748) has the molecular formula C129H189F8NO29S8 and a molecular weight of 2626.43 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid
• PubChem CID: 159644748
• Molecular Formula: C129H189F8NO29S8
• Molecular Weight: 2626.43 g/mol
• Exact Mass: 2624.10
• IUPAC Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid
• SMILES: CC(C)c1cccc(C(C)C)c1S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)cc(S(=O)(=O)O)c1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S(=O)(O)c1c(C2CCCCC2)c(C2CCCCC2)cc(C2CCCCC2)c1C1CCCCC1.O=S(=O)(O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)(O)c1cc(C2CCCCC2)ccc1C1CCCCC1
• InChI: InChI=1S/C30H46O3S.C24H34O7S.C24H36O3S.C18H26O3S.C13H18F2O5S.C12H18O3S.C8H11F6NO5S2/c31-34(32,33)30-28(24-17-9-3-10-18-24)26(22-13-5-1-6-14-22)21-27(23-15-7-2-8-16-23)29(30)25-19-11-4-12-20-25;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;25-28(26,27)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;19-22(20,21)18-13-16(14-7-3-1-4-8-14)11-12-17(18)15-9-5-2-6-10-15;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-8(2)10-6-5-7-11(9(3)4)12(10)16(13,14)15;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h21-25H,1-20H2,(H,31,32,33);15-19H,1-14H2,(H,27,28,29);16-20H,1-15H2,(H,25,26,27);11-15H,1-10H2,(H,19,20,21);8-10H,1-7H2,(H,17,18,19);5-9H,1-4H3,(H,13,14,15);1-5H2,(H,18,19,20)
• InChIKey: MQUUAWCRVARHPC-UHFFFAOYSA-N
• XLogP: 33.33
• TPSA: 496.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2626.43
LogP ≤ 5	33.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid?

The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid (CID 159644748) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid.

What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid?

The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid is CC(C)c1cccc(C(C)C)c1S(=O)(=O)O.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(OCCC1CCCCC1)c1cc(C(=O)OCCC2CCCCC2)cc(S(=O)(=O)O)c1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S(=O)(O)c1c(C2CCCCC2)c(C2CCCCC2)cc(C2CCCCC2)c1C1CCCCC1.O=S(=O)(O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)(O)c1cc(C2CCCCC2)ccc1C1CCCCC1.

What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid?

The InChIKey is MQUUAWCRVARHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O3S.C24H34O7S.C24H36O3S.C18H26O3S.C13H18F2O5S.C12H18O3S.C8H11F6NO5S2/c31-34(32,33)30-28(24-17-9-3-10-18-24)26(22-13-5-1-6-14-22)21-27(23-15-7-2-8-16-23)29(30)25-19-11-4-12-20-25;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;25-28(26,27)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;19-22(20,21)18-13-16(14-7-3-1-4-8-14)11-12-17(18)15-9-5-2-6-10-15;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-8(2)10-6-5-7-11(9(3)4)12(10)16(13,14)15;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h21-25H,1-20H2,(H,31,32,33);15-19H,1-14H2,(H,27,28,29);16-20H,1-15H2,(H,25,26,27);11-15H,1-10H2,(H,19,20,21);8-10H,1-7H2,(H,17,18,19);5-9H,1-4H3,(H,13,14,15);1-5H2,(H,18,19,20).

What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid?

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid has a molecular weight of 2626.43 g/mol, XLogP of 33.33, 33 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;2,6-di(propan-2-yl)benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;2,3,5,6-tetracyclohexylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid is sourced from PubChem (CID 159644748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).