[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate

C116H186F6N2O24S3 — CID 160829449

About [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate

[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate (PubChem CID 160829449) has the molecular formula C116H186F6N2O24S3 and a molecular weight of 2202.94 g/mol. Its IUPAC name is [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 160829449
• Molecular Formula: C116H186F6N2O24S3
• Molecular Weight: 2202.94 g/mol
• Exact Mass: 2201.25
• IUPAC Name: [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CCC(C)c1ccc(O)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C29H27O2S.C16H26O4.C16H30O2.C15H19NO4.C15H22O7.C10H14O.C3F6NO4S2.12CH4/c1-3-22(2)23-14-16-24(17-15-23)29(30)31-25-18-20-28(21-19-25)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-7-15(3,4)14(17)18-16(5,6)13-10-8-12(2)9-11-13;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-14(2,3)13(17)20-9-7-8(18-11(9)16)10-12(19-7)22-15(4,5)21-10;1-3-8(2)9-4-6-10(11)7-5-9;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;;;;;;;/h4-22H,3H2,1-2H3;11,18-19H,4-10H2,1-3H3;12-13H,7-11H2,1-6H3;8-11H,4-6H2,1-3H3;7-10,12H,6H2,1-5H3;4-8,11H,3H2,1-2H3;;12*1H4/q+1;;;;;;-1
• InChIKey: SGPKFIATQOLEMQ-UHFFFAOYSA-N
• XLogP: 28.59
• TPSA: 378.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2202.94
LogP ≤ 5	28.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate (CID 160829449) is [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate.

What is the SMILES notation for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate?

The canonical SMILES for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CCC(C)c1ccc(O)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate?

The InChIKey is SGPKFIATQOLEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27O2S.C16H26O4.C16H30O2.C15H19NO4.C15H22O7.C10H14O.C3F6NO4S2.12CH4/c1-3-22(2)23-14-16-24(17-15-23)29(30)31-25-18-20-28(21-19-25)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-7-15(3,4)14(17)18-16(5,6)13-10-8-12(2)9-11-13;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-14(2,3)13(17)20-9-7-8(18-11(9)16)10-12(19-7)22-15(4,5)21-10;1-3-8(2)9-4-6-10(11)7-5-9;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;;;;;;;/h4-22H,3H2,1-2H3;11,18-19H,4-10H2,1-3H3;12-13H,7-11H2,1-6H3;8-11H,4-6H2,1-3H3;7-10,12H,6H2,1-5H3;4-8,11H,3H2,1-2H3;;12*1H4/q+1;;;;;;-1;;;;;;;;;;;;.

What are the key properties of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate?

[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 2202.94 g/mol, XLogP of 28.59, 22 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 160829449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).