2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate

C77H112F3NO12S2 — CID 158527741

About 2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate

2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate (PubChem CID 158527741) has the molecular formula C77H112F3NO12S2 and a molecular weight of 1364.87 g/mol. Its IUPAC name is 2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate
• PubChem CID: 158527741
• Molecular Formula: C77H112F3NO12S2
• Molecular Weight: 1364.87 g/mol
• Exact Mass: 1363.76
• IUPAC Name: 2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate
• SMILES: CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC(C)(C)C1CNC1.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)c1ccc(O)cc1
• InChI: InChI=1S/C22H23S.C20H29F3O7S.C13H24O2.C12H23NO2.C10H14O/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-17(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;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-6-11(2,3)10(14)15-12(4,5)9-7-13-8-9;1-3-8(2)9-4-6-10(11)7-5-9/h4-17H,1-3H3;12-14H,4-11H2,1-3H3,(H,26,27,28);5-10H2,1-4H3;9,13H,6-8H2,1-5H3;4-8,11H,3H2,1-2H3/q+1;;;;/p-1
• InChIKey: HMZIPQCKOULKRD-UHFFFAOYSA-M
• XLogP: 17.96
• TPSA: 194.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.87
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate?

The IUPAC name of 2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate (CID 158527741) is 2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate?

The canonical SMILES for 2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC(C)(C)C1CNC1.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)c1ccc(O)cc1.

What is the InChIKey of 2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate?

The InChIKey is HMZIPQCKOULKRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C20H29F3O7S.C13H24O2.C12H23NO2.C10H14O/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-17(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;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-6-11(2,3)10(14)15-12(4,5)9-7-13-8-9;1-3-8(2)9-4-6-10(11)7-5-9/h4-17H,1-3H3;12-14H,4-11H2,1-3H3,(H,26,27,28);5-10H2,1-4H3;9,13H,6-8H2,1-5H3;4-8,11H,3H2,1-2H3/q+1;;;;/p-1.

What are the key properties of 2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate?

2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate has a molecular weight of 1364.87 g/mol, XLogP of 17.96, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-3-yl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158527741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).