2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate

C82H109F17O23S2 — CID 158393025

About 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate

2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 158393025) has the molecular formula C82H109F17O23S2 and a molecular weight of 1849.85 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
• PubChem CID: 158393025
• Molecular Formula: C82H109F17O23S2
• Molecular Weight: 1849.85 g/mol
• Exact Mass: 1848.65
• IUPAC Name: 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
• SMILES: CC(O)(COc1ccc([S+](c2ccccc2)c2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc2)cc1)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCC(C(C)(C)OC(=O)COC(=O)C(O)(C(F)(F)F)C(F)(F)F)CC1.CCC(C)(C)C(=O)OC1COC(=O)C1
• InChI: InChI=1S/C26H22F9O4S.C21H30F6O7.C16H26O3.C10H16O4.C9H16F2O5S/c1-22(36,24(27,28)29)15-38-17-7-11-20(12-8-17)40(19-5-3-2-4-6-19)21-13-9-18(10-14-21)39-16-23(37,25(30,31)32)26(33,34)35;1-6-17(2,3)15(29)33-13-9-7-12(8-10-13)18(4,5)34-14(28)11-32-16(30)19(31,20(22,23)24)21(25,26)27;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h2-14,36-37H,15-16H2,1H3;12-13,31H,6-11H2,1-5H3;11-12,18H,4-10H2,1-3H3;7H,4-6H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;/p-1
• InChIKey: GXEXIWOAZOUMJY-UHFFFAOYSA-M
• XLogP: 16.78
• TPSA: 340.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1849.85
LogP ≤ 5	16.78
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?

The IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate (CID 158393025) is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?

The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate is CC(O)(COc1ccc([S+](c2ccccc2)c2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc2)cc1)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCC(C(C)(C)OC(=O)COC(=O)C(O)(C(F)(F)F)C(F)(F)F)CC1.CCC(C)(C)C(=O)OC1COC(=O)C1.

What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?

The InChIKey is GXEXIWOAZOUMJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22F9O4S.C21H30F6O7.C16H26O3.C10H16O4.C9H16F2O5S/c1-22(36,24(27,28)29)15-38-17-7-11-20(12-8-17)40(19-5-3-2-4-6-19)21-13-9-18(10-14-21)39-16-23(37,25(30,31)32)26(33,34)35;1-6-17(2,3)15(29)33-13-9-7-12(8-10-13)18(4,5)34-14(28)11-32-16(30)19(31,20(22,23)24)21(25,26)27;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h2-14,36-37H,15-16H2,1H3;12-13,31H,6-11H2,1-5H3;11-12,18H,4-10H2,1-3H3;7H,4-6H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;/p-1.

What are the key properties of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate?

2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 1849.85 g/mol, XLogP of 16.78, 28 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium;[4-[2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyacetyl]oxypropan-2-yl]cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158393025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).