2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methylbutanoate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-hydroxypropyl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one

C111H158F8O20S2 — CID 159550933

About 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methylbutanoate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-hydroxypropyl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one

2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methylbutanoate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-hydroxypropyl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one (PubChem CID 159550933) has the molecular formula C111H158F8O20S2 and a molecular weight of 2028.58 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methylbutanoate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-hydroxypropyl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methylbutanoate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-hydroxypropyl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one
• PubChem CID: 159550933
• Molecular Formula: C111H158F8O20S2
• Molecular Weight: 2028.58 g/mol
• Exact Mass: 2027.07
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methylbutanoate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-hydroxypropyl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one
• SMILES: CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCC(C)(C(=O)OCC(C)O)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(CO)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.CCC(C)c1ccc2cc(C(=O)OCCC(=O)C(F)(F)S(=O)(=O)[O-])ccc2c1
• InChI: InChI=1S/C19H20F2O6S.C19H32O3.C14H18O3.C14H19OS.C13H17F3O.C13H24O2.C10H14O.C9H15F3O3/c1-3-12(2)13-4-5-15-11-16(7-6-14(15)10-13)18(23)27-9-8-17(22)19(20,21)28(24,25)26;1-5-18(4,12-20)16(21)22-17(2,3)19-9-13-6-14(10-19)8-15(7-13)11-19;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9;1-4-8(3,9(10,11)12)7(14)15-5-6(2)13/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,25,26);13-15,20H,5-12H2,1-4H3;4-7,10,13H,3,8-9H2,1-2H3;3-5,8-9H,6-7,10-11H2,1-2H3;5-9,17H,4H2,1-3H3;5-10H2,1-4H3;4-8,11H,3H2,1-2H3;6,13H,4-5H2,1-3H3/q;;;+1;;;;/p-1
• InChIKey: MFJNAZAPCIHYEZ-UHFFFAOYSA-M
• XLogP: 25.95
• TPSA: 312.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2028.58
LogP ≤ 5	25.95
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': '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-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methylbutanoate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-hydroxypropyl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methylbutanoate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-hydroxypropyl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one (CID 159550933) is 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methylbutanoate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-hydroxypropyl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methylbutanoate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-hydroxypropyl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methylbutanoate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-hydroxypropyl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one is CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CCC(C)(C(=O)OCC(C)O)C(F)(F)F.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(CO)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCOC2=O)cc1.CCC(C)c1ccc2cc(C(=O)OCCC(=O)C(F)(F)S(=O)(=O)[O-])ccc2c1.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methylbutanoate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-hydroxypropyl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one?

The InChIKey is MFJNAZAPCIHYEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20F2O6S.C19H32O3.C14H18O3.C14H19OS.C13H17F3O.C13H24O2.C10H14O.C9H15F3O3/c1-3-12(2)13-4-5-15-11-16(7-6-14(15)10-13)18(23)27-9-8-17(22)19(20,21)28(24,25)26;1-5-18(4,12-20)16(21)22-17(2,3)19-9-13-6-14(10-19)8-15(7-13)11-19;1-3-10(2)11-4-6-12(7-5-11)17-13-8-9-16-14(13)15;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9;1-4-8(3,9(10,11)12)7(14)15-5-6(2)13/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,25,26);13-15,20H,5-12H2,1-4H3;4-7,10,13H,3,8-9H2,1-2H3;3-5,8-9H,6-7,10-11H2,1-2H3;5-9,17H,4H2,1-3H3;5-10H2,1-4H3;4-8,11H,3H2,1-2H3;6,13H,4-5H2,1-3H3/q;;;+1;;;;/p-1.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methylbutanoate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-hydroxypropyl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one?

2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methylbutanoate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-hydroxypropyl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one has a molecular weight of 2028.58 g/mol, XLogP of 25.95, 32 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methylbutanoate;4-(6-butan-2-ylnaphthalene-2-carbonyl)oxy-1,1-difluoro-2-oxobutane-1-sulfonate;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)oxolan-2-one;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-hydroxypropyl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 159550933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).