[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(hydroxymethyl)-2-methylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate

C145H187F17N2O31S7 — CID 158526727

About [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(hydroxymethyl)-2-methylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate

[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(hydroxymethyl)-2-methylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate (PubChem CID 158526727) has the molecular formula C145H187F17N2O31S7 and a molecular weight of 3001.51 g/mol. Its IUPAC name is [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(hydroxymethyl)-2-methylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate.

Molecular Properties

• Compound Name: [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(hydroxymethyl)-2-methylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate
• PubChem CID: 158526727
• Molecular Formula: C145H187F17N2O31S7
• Molecular Weight: 3001.51 g/mol
• Exact Mass: 2999.09
• IUPAC Name: [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(hydroxymethyl)-2-methylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(CO)C(=O)OC.CCC(C)(CO)C(=O)Oc1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCCCO2)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc2c1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C21H27OS.C20H18F8NO7S2.C20H17OS.C16H26O4.C15H22O2.C14H13F9NO7S3.C12H16O3.C10H20O2.C10H14O.C7H14O3/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-3-11(2)12-4-5-14-9-15(7-6-13(14)8-12)36-16(30)10-35-17(18(21,22)23)19(24,25)37(31,32)29-38(33,34)20(26,27)28;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-3-12(2)13-7-9-14(10-8-13)17-15-6-4-5-11-16-15;1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-3-12(2,9-13)11(14)15-10-7-5-4-6-8-10;1-7-10(5,6)8(11)12-9(2,3)4;1-3-8(2)9-4-6-10(11)7-5-9;1-4-7(2,5-8)6(9)10-3/h4-5,10-13,17H,1-3,6-9,14-16H2;4-9,11,17H,3,10H2,1-2H3;1-12,21H,13-14H2;11,18-19H,4-10H2,1-3H3;7-10,12,15H,3-6,11H2,1-2H3;4-8H,3H2,1-2H3;4-8,13H,3,9H2,1-2H3;7H2,1-6H3;4-8,11H,3H2,1-2H3;8H,4-5H2,1-3H3/q+1;-1;+1;;;-1
• InChIKey: HMWJARDQICQZHU-UHFFFAOYSA-N
• XLogP: 34.98
• TPSA: 497.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 45
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3001.51
LogP ≤ 5	34.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(hydroxymethyl)-2-methylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate?

The IUPAC name of [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(hydroxymethyl)-2-methylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate (CID 158526727) is [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(hydroxymethyl)-2-methylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate.

What is the SMILES notation for [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(hydroxymethyl)-2-methylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate?

The canonical SMILES for [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(hydroxymethyl)-2-methylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(CO)C(=O)OC.CCC(C)(CO)C(=O)Oc1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2CCCCO2)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc2cc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc2c1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(hydroxymethyl)-2-methylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate?

The InChIKey is HMWJARDQICQZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27OS.C20H18F8NO7S2.C20H17OS.C16H26O4.C15H22O2.C14H13F9NO7S3.C12H16O3.C10H20O2.C10H14O.C7H14O3/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-3-11(2)12-4-5-14-9-15(7-6-13(14)8-12)36-16(30)10-35-17(18(21,22)23)19(24,25)37(31,32)29-38(33,34)20(26,27)28;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-3-12(2)13-7-9-14(10-8-13)17-15-6-4-5-11-16-15;1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-3-12(2,9-13)11(14)15-10-7-5-4-6-8-10;1-7-10(5,6)8(11)12-9(2,3)4;1-3-8(2)9-4-6-10(11)7-5-9;1-4-7(2,5-8)6(9)10-3/h4-5,10-13,17H,1-3,6-9,14-16H2;4-9,11,17H,3,10H2,1-2H3;1-12,21H,13-14H2;11,18-19H,4-10H2,1-3H3;7-10,12,15H,3-6,11H2,1-2H3;4-8H,3H2,1-2H3;4-8,13H,3,9H2,1-2H3;7H2,1-6H3;4-8,11H,3H2,1-2H3;8H,4-5H2,1-3H3/q+1;-1;+1;;;-1;;;;.

What are the key properties of [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(hydroxymethyl)-2-methylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate?

[2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(hydroxymethyl)-2-methylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate has a molecular weight of 3001.51 g/mol, XLogP of 34.98, 45 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(6-butan-2-ylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tert-butyl 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(hydroxymethyl)-2-methylbutanoate;phenyl 2-(hydroxymethyl)-2-methylbutanoate is sourced from PubChem (CID 158526727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).