bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxymethyl]bicyclo[2.2.1]heptane;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium

C140H173F2O24S5- — CID 159076878

About bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxymethyl]bicyclo[2.2.1]heptane;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium

bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxymethyl]bicyclo[2.2.1]heptane;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium (PubChem CID 159076878) has the molecular formula C140H173F2O24S5- and a molecular weight of 2438.23 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxymethyl]bicyclo[2.2.1]heptane;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium.

Molecular Properties

• Compound Name: bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxymethyl]bicyclo[2.2.1]heptane;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium
• PubChem CID: 159076878
• Molecular Formula: C140H173F2O24S5-
• Molecular Weight: 2438.23 g/mol
• Exact Mass: 2436.09
• IUPAC Name: bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxymethyl]bicyclo[2.2.1]heptane;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium
• SMILES: CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)CC(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(C)OCC2CC3CCC2C3)cc1.CCC(C)c1ccc(OCC(=O)OC2(CC)CCCC2)cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1.Cc1ccc(C(=O)C(C)(C)[S+]2CCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H30O2.C19H28O3.C18H20O6S.C18H15S.C17H18O5S.C15H21OS.C13H16F2O5S.2C10H14O/c1-4-14(2)17-7-9-20(10-8-17)22-15(3)21-13-19-12-16-5-6-18(19)11-16;1-4-15(3)16-8-10-17(11-9-16)21-14-18(20)22-19(5-2)12-6-7-13-19;1-3-13(2)14-4-6-15(7-5-14)23-12-18(19)24-16-8-10-17(11-9-16)25(20,21)22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;1-12-6-8-13(9-7-12)14(16)15(2,3)17-10-4-5-11-17;1-3-9(2)10-4-6-11(7-5-10)20-12(16)8-13(14,15)21(17,18)19;2*1-3-8(2)9-4-6-10(11)7-5-9/h7-10,14-16,18-19H,4-6,11-13H2,1-3H3;8-11,15H,4-7,12-14H2,1-3H3;4-11,13H,3,12H2,1-2H3,(H,20,21,22);1-15H;4-12H,3H2,1-2H3,(H,19,20,21);6-9H,4-5,10-11H2,1-3H3;4-7,9H,3,8H2,1-2H3,(H,17,18,19);2*4-8,11H,3H2,1-2H3/q;;;+1;;+1;;;/p-3
• InChIKey: KAJACUFEKKFPOR-UHFFFAOYSA-K
• XLogP: 33.23
• TPSA: 371.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 42
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2438.23
LogP ≤ 5	33.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxymethyl]bicyclo[2.2.1]heptane;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium?

The IUPAC name of bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxymethyl]bicyclo[2.2.1]heptane;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium (CID 159076878) is bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxymethyl]bicyclo[2.2.1]heptane;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium.

What is the SMILES notation for bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxymethyl]bicyclo[2.2.1]heptane;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium?

The canonical SMILES for bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxymethyl]bicyclo[2.2.1]heptane;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)CC(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(C)OCC2CC3CCC2C3)cc1.CCC(C)c1ccc(OCC(=O)OC2(CC)CCCC2)cc1.CCC(C)c1ccc(OCC(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1.Cc1ccc(C(=O)C(C)(C)[S+]2CCCC2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxymethyl]bicyclo[2.2.1]heptane;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium?

The InChIKey is KAJACUFEKKFPOR-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H30O2.C19H28O3.C18H20O6S.C18H15S.C17H18O5S.C15H21OS.C13H16F2O5S.2C10H14O/c1-4-14(2)17-7-9-20(10-8-17)22-15(3)21-13-19-12-16-5-6-18(19)11-16;1-4-15(3)16-8-10-17(11-9-16)21-14-18(20)22-19(5-2)12-6-7-13-19;1-3-13(2)14-4-6-15(7-5-14)23-12-18(19)24-16-8-10-17(11-9-16)25(20,21)22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;1-12-6-8-13(9-7-12)14(16)15(2,3)17-10-4-5-11-17;1-3-9(2)10-4-6-11(7-5-10)20-12(16)8-13(14,15)21(17,18)19;2*1-3-8(2)9-4-6-10(11)7-5-9/h7-10,14-16,18-19H,4-6,11-13H2,1-3H3;8-11,15H,4-7,12-14H2,1-3H3;4-11,13H,3,12H2,1-2H3,(H,20,21,22);1-15H;4-12H,3H2,1-2H3,(H,19,20,21);6-9H,4-5,10-11H2,1-3H3;4-7,9H,3,8H2,1-2H3,(H,17,18,19);2*4-8,11H,3H2,1-2H3/q;;;+1;;+1;;;/p-3.

What are the key properties of bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxymethyl]bicyclo[2.2.1]heptane;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium?

bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxymethyl]bicyclo[2.2.1]heptane;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium has a molecular weight of 2438.23 g/mol, XLogP of 33.23, 42 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)acetyl]oxybenzenesulfonate;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;3-(4-butan-2-ylphenoxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxymethyl]bicyclo[2.2.1]heptane;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;triphenylsulfanium is sourced from PubChem (CID 159076878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).