4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(triphenylsulfanium)

C175H214F6O27S6 — CID 158437686

About 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(triphenylsulfanium)

4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(triphenylsulfanium) (PubChem CID 158437686) has the molecular formula C175H214F6O27S6 and a molecular weight of 3056.00 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(triphenylsulfanium)
• PubChem CID: 158437686
• Molecular Formula: C175H214F6O27S6
• Molecular Weight: 3056.00 g/mol
• Exact Mass: 3053.36
• IUPAC Name: 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(triphenylsulfanium)
• SMILES: CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC(C)(C)C)cc1.CCC(C)c1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H32O2.3C18H15S.C16H26O4.C16H24O3.C14H20O4.C14H14.C12H16O3.C10H10F4O3S.C10H14O3S.C9H16F2O5S/c1-4-16(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;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-7-16(5,6)14(17)18-12-8-10-13(11-9-12)19-15(2,3)4;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-4(2)5-6(11)8(13)10(18(15,16)17)9(14)7(5)12;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h10-13,16-18H,4-9,14-15H2,1-3H3;3*1-15H;11,18-19H,4-10H2,1-3H3;8-11H,7H2,1-6H3;7-11H,4-6H2,1-3H3;3-10H,1-2H3;5-8,13H,4H2,1-3H3;4H,3H2,1-2H3,(H,15,16,17);4-8H,3H2,1-2H3,(H,11,12,13);6H,5H2,1-4H3,(H,13,14,15)/q;3*+1;;;;;;;;/p-3
• InChIKey: HCKXOSKQABLQPM-UHFFFAOYSA-K
• XLogP: 41.59
• TPSA: 417.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 41
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3056.00
LogP ≤ 5	41.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(triphenylsulfanium)?

The IUPAC name of 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(triphenylsulfanium) (CID 158437686) is 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(triphenylsulfanium).

What is the SMILES notation for 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(triphenylsulfanium)?

The canonical SMILES for 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(triphenylsulfanium) is CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC(C)(C)C)cc1.CCC(C)c1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(triphenylsulfanium)?

The InChIKey is HCKXOSKQABLQPM-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H32O2.3C18H15S.C16H26O4.C16H24O3.C14H20O4.C14H14.C12H16O3.C10H10F4O3S.C10H14O3S.C9H16F2O5S/c1-4-16(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;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-7-16(5,6)14(17)18-12-8-10-13(11-9-12)19-15(2,3)4;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-4(2)5-6(11)8(13)10(18(15,16)17)9(14)7(5)12;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h10-13,16-18H,4-9,14-15H2,1-3H3;3*1-15H;11,18-19H,4-10H2,1-3H3;8-11H,7H2,1-6H3;7-11H,4-6H2,1-3H3;3-10H,1-2H3;5-8,13H,4H2,1-3H3;4H,3H2,1-2H3,(H,15,16,17);4-8H,3H2,1-2H3,(H,11,12,13);6H,5H2,1-4H3,(H,13,14,15)/q;3*+1;;;;;;;;/p-3.

What are the key properties of 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(triphenylsulfanium)?

4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(triphenylsulfanium) has a molecular weight of 3056.00 g/mol, XLogP of 41.59, 41 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;tris(triphenylsulfanium) is sourced from PubChem (CID 158437686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).