2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid

C75H101F8NO24S5 — CID 159708229

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid (PubChem CID 159708229) has the molecular formula C75H101F8NO24S5 and a molecular weight of 1712.94 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid
• PubChem CID: 159708229
• Molecular Formula: C75H101F8NO24S5
• Molecular Weight: 1712.94 g/mol
• Exact Mass: 1711.52
• IUPAC Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid
• SMILES: 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)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
• InChI: InChI=1S/C30H38O7S.C24H34O7S.C13H18F2O5S.C8H11F6NO5S2/c1-29(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;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h13-19,22-25H,3-12H2,1-2H3,(H,33,34,35);15-19H,1-14H2,(H,27,28,29);8-10H,1-7H2,(H,17,18,19);1-5H2,(H,18,19,20)
• InChIKey: MYMNPSGOOWNLRB-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 386.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1712.94
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid?

The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid (CID 159708229) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid.

What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid?

The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid is 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)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.

What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid?

The InChIKey is MYMNPSGOOWNLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O7S.C24H34O7S.C13H18F2O5S.C8H11F6NO5S2/c1-29(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;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h13-19,22-25H,3-12H2,1-2H3,(H,33,34,35);15-19H,1-14H2,(H,27,28,29);8-10H,1-7H2,(H,17,18,19);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;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid?

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;3,5-bis(2-cyclohexylethoxycarbonyl)benzenesulfonic acid;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid has a molecular weight of 1712.94 g/mol, XLogP of 14.60, 23 rotatable bonds, 4 hydrogen bond donors, and 20 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;3,5-bis[(2-methyl-2-adamantyl)oxycarbonyl]benzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 159708229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).