4-butan-2-ylbenzenesulfonate;tris(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene);tetrakis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;tris(triphenylsulfanium)

C290H447F2N3O42S8 — CID 162179358

About 4-butan-2-ylbenzenesulfonate;tris(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene);tetrakis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;tris(triphenylsulfanium)

4-butan-2-ylbenzenesulfonate;tris(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene);tetrakis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;tris(triphenylsulfanium) (PubChem CID 162179358) has the molecular formula C290H447F2N3O42S8 and a molecular weight of 4942.28 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonate;tris(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene);tetrakis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 4-butan-2-ylbenzenesulfonate;tris(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene);tetrakis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;tris(triphenylsulfanium)
• PubChem CID: 162179358
• Molecular Formula: C290H447F2N3O42S8
• Molecular Weight: 4942.28 g/mol
• Exact Mass: 4938.07
• IUPAC Name: 4-butan-2-ylbenzenesulfonate;tris(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene);tetrakis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;tris(triphenylsulfanium)
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(=O)C(C)C(C)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.CC1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1C.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C21H27OS.3C20H32O2.3C18H15S.C17H21NO6.C16H26O3.C13H17NO5S.C13H24O2.C12H13NO5S.C10H16F2O7S.C10H14O3S.4C10H14O.24CH4/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;3*1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-8(10(3)15)9(2)13(16)14-11-4-6-12(7-5-11)20(17,18)19;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-7-8(2)12(15)13(11(7)14)9-3-5-10(6-4-9)19(16,17)18;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;4*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;;;;;;;;;;;;;/h4-5,10-13,17H,1-3,6-9,14-16H2;3*10-13,16-18H,4-9,14-15H2,1-3H3;3*1-15H;9-10,12-13H,4-7H2,1-3H3;11-12,18H,4-10H2,1-3H3;4-9H,1-3H3,(H,14,16)(H,17,18,19);5-10H2,1-4H3;3-8H,1-2H3,(H,16,17,18);4-6H2,1-3H3,(H,15,16,17);4-8H,3H2,1-2H3,(H,11,12,13);4*4-8,11H,3H2,1-2H3;24*1H4/q+1;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-4
• InChIKey: ZOUVBUUQIREZLQ-UHFFFAOYSA-J
• XLogP: 77.51
• TPSA: 686.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 43
• Rotatable Bonds: 74
• Heavy Atoms: 345
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4942.28
LogP ≤ 5	77.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonate;tris(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene);tetrakis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;tris(triphenylsulfanium)?

The IUPAC name of 4-butan-2-ylbenzenesulfonate;tris(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene);tetrakis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;tris(triphenylsulfanium) (CID 162179358) is 4-butan-2-ylbenzenesulfonate;tris(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene);tetrakis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;tris(triphenylsulfanium).

What is the SMILES notation for 4-butan-2-ylbenzenesulfonate;tris(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene);tetrakis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;tris(triphenylsulfanium)?

The canonical SMILES for 4-butan-2-ylbenzenesulfonate;tris(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene);tetrakis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;tris(triphenylsulfanium) is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(=O)C(C)C(C)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.CC1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1C.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of 4-butan-2-ylbenzenesulfonate;tris(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene);tetrakis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;tris(triphenylsulfanium)?

The InChIKey is ZOUVBUUQIREZLQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C21H27OS.3C20H32O2.3C18H15S.C17H21NO6.C16H26O3.C13H17NO5S.C13H24O2.C12H13NO5S.C10H16F2O7S.C10H14O3S.4C10H14O.24CH4/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;3*1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-8(10(3)15)9(2)13(16)14-11-4-6-12(7-5-11)20(17,18)19;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-7-8(2)12(15)13(11(7)14)9-3-5-10(6-4-9)19(16,17)18;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;4*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;;;;;;;;;;;;;;;/h4-5,10-13,17H,1-3,6-9,14-16H2;3*10-13,16-18H,4-9,14-15H2,1-3H3;3*1-15H;9-10,12-13H,4-7H2,1-3H3;11-12,18H,4-10H2,1-3H3;4-9H,1-3H3,(H,14,16)(H,17,18,19);5-10H2,1-4H3;3-8H,1-2H3,(H,16,17,18);4-6H2,1-3H3,(H,15,16,17);4-8H,3H2,1-2H3,(H,11,12,13);4*4-8,11H,3H2,1-2H3;24*1H4/q+1;;;;3*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-4.

What are the key properties of 4-butan-2-ylbenzenesulfonate;tris(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene);tetrakis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;tris(triphenylsulfanium)?

4-butan-2-ylbenzenesulfonate;tris(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene);tetrakis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;tris(triphenylsulfanium) has a molecular weight of 4942.28 g/mol, XLogP of 77.51, 74 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylbenzenesulfonate;tris(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene);tetrakis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenesulfonate;4-[(2,3-dimethyl-4-oxopentanoyl)amino]benzenesulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;tris(triphenylsulfanium) is sourced from PubChem (CID 162179358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).