2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic 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-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid

C172H257F8NO38S11 — CID 159846105

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic 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-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic 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-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid (PubChem CID 159846105) has the molecular formula C172H257F8NO38S11 and a molecular weight of 3451.64 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic 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-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic 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-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid
• PubChem CID: 159846105
• Molecular Formula: C172H257F8NO38S11
• Molecular Weight: 3451.64 g/mol
• Exact Mass: 3448.50
• IUPAC Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic 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-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)O)c(C(C)(C)C)c1.CC(C)(C)c1cccc(C(C)(C)C)c1S(=O)(=O)O.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC(C)c1cccc(C(C)C)c1S(=O)(=O)O.O=C(OC1CCCCC1)c1cc(C(=O)OC2CCCCC2)cc(S(=O)(=O)O)c1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.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.C24H36O3S.C20H26O7S.C18H26O3S.C18H30O3S.C15H24O3S.C14H22O3S.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;25-28(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;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;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;1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)9;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-13(2,3)10-8-7-9-11(14(4,5)6)12(10)18(15,16)17;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);16-20H,1-15H2,(H,25,26,27);11-13,16-17H,1-10H2,(H,23,24,25);11-15H,1-10H2,(H,19,20,21);10-11H,1-9H3,(H,19,20,21);7-11H,1-6H3,(H,16,17,18);7-9H,1-6H3,(H,15,16,17);8-10H,1-7H2,(H,17,18,19);5-9H,1-4H3,(H,13,14,15);1-5H2,(H,18,19,20)
• InChIKey: NPHZLTCFBZKSHP-UHFFFAOYSA-N
• XLogP: 44.72
• TPSA: 659.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3451.64
LogP ≤ 5	44.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

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(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic 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-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid?

The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic 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-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid (CID 159846105) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic 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-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid.

What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic 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-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid?

The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic 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-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid is CC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)O)c(C(C)(C)C)c1.CC(C)(C)c1cccc(C(C)(C)C)c1S(=O)(=O)O.CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.CC(C)c1cccc(C(C)C)c1S(=O)(=O)O.O=C(OC1CCCCC1)c1cc(C(=O)OC2CCCCC2)cc(S(=O)(=O)O)c1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.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(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic 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-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid?

The InChIKey is NPHZLTCFBZKSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O3S.C24H36O3S.C20H26O7S.C18H26O3S.C18H30O3S.C15H24O3S.C14H22O3S.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;25-28(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;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;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;1-16(2,3)12-10-13(17(4,5)6)15(22(19,20)21)14(11-12)18(7,8)9;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-13(2,3)10-8-7-9-11(14(4,5)6)12(10)18(15,16)17;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);16-20H,1-15H2,(H,25,26,27);11-13,16-17H,1-10H2,(H,23,24,25);11-15H,1-10H2,(H,19,20,21);10-11H,1-9H3,(H,19,20,21);7-11H,1-6H3,(H,16,17,18);7-9H,1-6H3,(H,15,16,17);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(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic 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-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid?

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic 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-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid has a molecular weight of 3451.64 g/mol, XLogP of 44.72, 35 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;2,6-ditert-butylbenzenesulfonic 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-tritert-butylbenzenesulfonic acid;2,4,6-tricyclohexylbenzenesulfonic acid;2,4,6-tri(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 159846105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).