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;(2,3-dimethyl-5-oxo-2H-furan-4-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C99H137F3O17S2 — CID 158811248

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;(2,3-dimethyl-5-oxo-2H-furan-4-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-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;(2,3-dimethyl-5-oxo-2H-furan-4-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 158811248) has the molecular formula C99H137F3O17S2 and a molecular weight of 1720.30 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;(2,3-dimethyl-5-oxo-2H-furan-4-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-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;(2,3-dimethyl-5-oxo-2H-furan-4-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 158811248
• Molecular Formula: C99H137F3O17S2
• Molecular Weight: 1720.30 g/mol
• Exact Mass: 1718.92
• 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;(2,3-dimethyl-5-oxo-2H-furan-4-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-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)OC1=C(C)C(C)OC1=O.CCC(C)(C)C(=O)Oc1cc(C)c(O)c(C)c1C.CCC(C)c1ccc(OC(C)(C)CC)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C19H32O2.C18H13S.C15H22O3.C15H24O.C12H18O4/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)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7-15(5,6)14(17)18-12-8-9(2)13(16)11(4)10(12)3;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-6-12(4,5)11(14)16-9-7(2)8(3)15-10(9)13/h12-14H,4-11H2,1-3H3,(H,26,27,28);13-15H,6-12H2,1-5H3;1-13H;8,16H,7H2,1-6H3;8-12H,6-7H2,1-5H3;8H,6H2,1-5H3/q;;+1;;;/p-1
• InChIKey: IUSHGJKSWQTEFU-UHFFFAOYSA-M
• XLogP: 24.63
• TPSA: 244.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1720.30
LogP ≤ 5	24.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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;(2,3-dimethyl-5-oxo-2H-furan-4-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-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;(2,3-dimethyl-5-oxo-2H-furan-4-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 158811248) 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;(2,3-dimethyl-5-oxo-2H-furan-4-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-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;(2,3-dimethyl-5-oxo-2H-furan-4-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-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;(2,3-dimethyl-5-oxo-2H-furan-4-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-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)OC1=C(C)C(C)OC1=O.CCC(C)(C)C(=O)Oc1cc(C)c(O)c(C)c1C.CCC(C)c1ccc(OC(C)(C)CC)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)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;(2,3-dimethyl-5-oxo-2H-furan-4-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is IUSHGJKSWQTEFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C19H32O2.C18H13S.C15H22O3.C15H24O.C12H18O4/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)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7-15(5,6)14(17)18-12-8-9(2)13(16)11(4)10(12)3;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-6-12(4,5)11(14)16-9-7(2)8(3)15-10(9)13/h12-14H,4-11H2,1-3H3,(H,26,27,28);13-15H,6-12H2,1-5H3;1-13H;8,16H,7H2,1-6H3;8-12H,6-7H2,1-5H3;8H,6H2,1-5H3/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;(2,3-dimethyl-5-oxo-2H-furan-4-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-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;(2,3-dimethyl-5-oxo-2H-furan-4-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1720.30 g/mol, XLogP of 24.63, 23 rotatable bonds, 1 hydrogen bond donors, and 17 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;(2,3-dimethyl-5-oxo-2H-furan-4-yl) 2,2-dimethylbutanoate;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 158811248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).