[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(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;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

C130H171F9N2O27S5 — CID 159009017

About [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(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;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide

[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(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;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (PubChem CID 159009017) has the molecular formula C130H171F9N2O27S5 and a molecular weight of 2525.10 g/mol. Its IUPAC name is [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(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;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

Molecular Properties

• Compound Name: [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(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;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
• PubChem CID: 159009017
• Molecular Formula: C130H171F9N2O27S5
• Molecular Weight: 2525.10 g/mol
• Exact Mass: 2523.05
• IUPAC Name: [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(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;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCCCO2)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C29H27O2S.C18H23OS.C16H26O4.C15H19NO4.C15H22O2.C13H24O2.C11H17F3O7S.C10H14O.C3F6NO4S2/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;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-3-12(2)13-7-9-14(10-8-13)17-15-6-4-5-11-16-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-10(2,3)9(16)20-5-8(15)21-7(11(12,13)14)6-22(17,18)19;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;4-5,8-11H,2-3,6-7,12-14H2,1H3;11,18-19H,4-10H2,1-3H3;8-11H,4-6H2,1-3H3;7-10,12,15H,3-6,11H2,1-2H3;5-10H2,1-4H3;7H,4-6H2,1-3H3,(H,17,18,19);4-8,11H,3H2,1-2H3;/q2*+1;;;;;;;-1/p-1
• InChIKey: JSGWWAOVVNEQLJ-UHFFFAOYSA-M
• XLogP: 28.82
• TPSA: 435.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2525.10
LogP ≤ 5	28.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;2-(4-butan-2-ylphenoxy)oxane;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(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;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

The IUPAC name of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(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;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide (CID 159009017) is [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(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;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide.

What is the SMILES notation for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(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;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

The canonical SMILES for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(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;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCCCO2)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.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;2-(4-butan-2-ylphenoxy)oxane;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(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;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

The InChIKey is JSGWWAOVVNEQLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27O2S.C18H23OS.C16H26O4.C15H19NO4.C15H22O2.C13H24O2.C11H17F3O7S.C10H14O.C3F6NO4S2/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;1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-3-12(2)13-7-9-14(10-8-13)17-15-6-4-5-11-16-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-10(2,3)9(16)20-5-8(15)21-7(11(12,13)14)6-22(17,18)19;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;4-5,8-11H,2-3,6-7,12-14H2,1H3;11,18-19H,4-10H2,1-3H3;8-11H,4-6H2,1-3H3;7-10,12,15H,3-6,11H2,1-2H3;5-10H2,1-4H3;7H,4-6H2,1-3H3,(H,17,18,19);4-8,11H,3H2,1-2H3;/q2*+1;;;;;;;-1/p-1.

What are the key properties of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(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;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide?

[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(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;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide has a molecular weight of 2525.10 g/mol, XLogP of 28.82, 35 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;(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;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide is sourced from PubChem (CID 159009017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).