2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid

C53H77F8NO16S5 — CID 161434133

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid (PubChem CID 161434133) has the molecular formula C53H77F8NO16S5 and a molecular weight of 1296.51 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic 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;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid
• PubChem CID: 161434133
• Molecular Formula: C53H77F8NO16S5
• Molecular Weight: 1296.51 g/mol
• Exact Mass: 1295.37
• IUPAC Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid
• SMILES: CC(C)(C)c1cccc(C(C)(C)C)c1S(=O)(=O)O.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)c1cc(C2CCCCC2)ccc1C1CCCCC1
• InChI: InChI=1S/C18H26O3S.C14H22O3S.C13H18F2O5S.C8H11F6NO5S2/c19-22(20,21)18-13-16(14-7-3-1-4-8-14)11-12-17(18)15-9-5-2-6-10-15;1-13(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;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h11-15H,1-10H2,(H,19,20,21);7-9H,1-6H3,(H,15,16,17);8-10H,1-7H2,(H,17,18,19);1-5H2,(H,18,19,20)
• InChIKey: VYKLTKLVZMYRFD-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 281.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.51
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic 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;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid (CID 161434133) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic 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;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic 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;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid is CC(C)(C)c1cccc(C(C)(C)C)c1S(=O)(=O)O.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)c1cc(C2CCCCC2)ccc1C1CCCCC1.

What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid?

The InChIKey is VYKLTKLVZMYRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3S.C14H22O3S.C13H18F2O5S.C8H11F6NO5S2/c19-22(20,21)18-13-16(14-7-3-1-4-8-14)11-12-17(18)15-9-5-2-6-10-15;1-13(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;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h11-15H,1-10H2,(H,19,20,21);7-9H,1-6H3,(H,15,16,17);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;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid?

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid has a molecular weight of 1296.51 g/mol, XLogP of 12.29, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2,6-ditert-butylbenzenesulfonic acid;2,5-dicyclohexylbenzenesulfonic acid;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 161434133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).