2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

C99H137F3O18S2 — CID 157097901

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (PubChem CID 157097901) has the molecular formula C99H137F3O18S2 and a molecular weight of 1736.29 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
• PubChem CID: 157097901
• Molecular Formula: C99H137F3O18S2
• Molecular Weight: 1736.29 g/mol
• Exact Mass: 1734.92
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)Oc1ccc(O)c(C)c1C.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC1OC(C)=C(OC(=O)C(C)(C)CC)C1=O.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C19H32O2.C18H13OS.C15H24O.C14H20O3.C13H20O4/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-6-14(4,5)13(16)17-12-8-7-11(15)9(2)10(12)3;1-6-9-10(14)11(8(3)16-9)17-12(15)13(4,5)7-2/h12-14H,4-11H2,1-3H3,(H,26,27,28);13-15H,6-12H2,1-5H3;1-13H;8-12H,6-7H2,1-5H3;7-8,15H,6H2,1-5H3;9H,6-7H2,1-5H3/q;;+1;;;/p-1
• InChIKey: AFKOYWHCQFZIHR-UHFFFAOYSA-M
• XLogP: 23.87
• TPSA: 253.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1736.29
LogP ≤ 5	23.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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': 'phenol_ester', '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 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (CID 157097901) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)Oc1ccc(O)c(C)c1C.CCC(C)c1ccc(OC(C)(C)CC)cc1.CCC1OC(C)=C(OC(=O)C(C)(C)CC)C1=O.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?

The InChIKey is AFKOYWHCQFZIHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C19H32O2.C18H13OS.C15H24O.C14H20O3.C13H20O4/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-6-14(4,5)13(16)17-12-8-7-11(15)9(2)10(12)3;1-6-9-10(14)11(8(3)16-9)17-12(15)13(4,5)7-2/h12-14H,4-11H2,1-3H3,(H,26,27,28);13-15H,6-12H2,1-5H3;1-13H;8-12H,6-7H2,1-5H3;7-8,15H,6H2,1-5H3;9H,6-7H2,1-5H3/q;;+1;;;/p-1.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium has a molecular weight of 1736.29 g/mol, XLogP of 23.87, 24 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(5-ethyl-2-methyl-4-oxofuran-3-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is sourced from PubChem (CID 157097901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).