4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-diphenylpropoxy]bicyclo[2.2.1]heptane;triphenylsulfanium

C77H84O8S2 — CID 161268181

About 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-diphenylpropoxy]bicyclo[2.2.1]heptane;triphenylsulfanium

4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-diphenylpropoxy]bicyclo[2.2.1]heptane;triphenylsulfanium (PubChem CID 161268181) has the molecular formula C77H84O8S2 and a molecular weight of 1201.64 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-diphenylpropoxy]bicyclo[2.2.1]heptane;triphenylsulfanium.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-diphenylpropoxy]bicyclo[2.2.1]heptane;triphenylsulfanium
• PubChem CID: 161268181
• Molecular Formula: C77H84O8S2
• Molecular Weight: 1201.64 g/mol
• Exact Mass: 1200.56
• IUPAC Name: 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-diphenylpropoxy]bicyclo[2.2.1]heptane;triphenylsulfanium
• SMILES: CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(OC2CC3CCC2C3)C(C)(c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C32H38O2.C18H15S.C17H18O5S.C10H14O/c1-4-23(2)25-17-19-29(20-18-25)33-31(34-30-22-24-15-16-26(30)21-24)32(3,27-11-7-5-8-12-27)28-13-9-6-10-14-28;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;1-3-8(2)9-4-6-10(11)7-5-9/h5-14,17-20,23-24,26,30-31H,4,15-16,21-22H2,1-3H3;1-15H;4-12H,3H2,1-2H3,(H,19,20,21);4-8,11H,3H2,1-2H3/q;+1;;/p-1
• InChIKey: VDLRBYSURAXBQD-UHFFFAOYSA-M
• XLogP: 19.13
• TPSA: 122.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1201.64
LogP ≤ 5	19.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-diphenylpropoxy]bicyclo[2.2.1]heptane;triphenylsulfanium?

The IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-diphenylpropoxy]bicyclo[2.2.1]heptane;triphenylsulfanium (CID 161268181) is 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-diphenylpropoxy]bicyclo[2.2.1]heptane;triphenylsulfanium.

What is the SMILES notation for 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-diphenylpropoxy]bicyclo[2.2.1]heptane;triphenylsulfanium?

The canonical SMILES for 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-diphenylpropoxy]bicyclo[2.2.1]heptane;triphenylsulfanium is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(OC2CC3CCC2C3)C(C)(c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-diphenylpropoxy]bicyclo[2.2.1]heptane;triphenylsulfanium?

The InChIKey is VDLRBYSURAXBQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H38O2.C18H15S.C17H18O5S.C10H14O/c1-4-23(2)25-17-19-29(20-18-25)33-31(34-30-22-24-15-16-26(30)21-24)32(3,27-11-7-5-8-12-27)28-13-9-6-10-14-28;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;1-3-8(2)9-4-6-10(11)7-5-9/h5-14,17-20,23-24,26,30-31H,4,15-16,21-22H2,1-3H3;1-15H;4-12H,3H2,1-2H3,(H,19,20,21);4-8,11H,3H2,1-2H3/q;+1;;/p-1.

What are the key properties of 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-diphenylpropoxy]bicyclo[2.2.1]heptane;triphenylsulfanium?

4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-diphenylpropoxy]bicyclo[2.2.1]heptane;triphenylsulfanium has a molecular weight of 1201.64 g/mol, XLogP of 19.13, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;2-[1-(4-butan-2-ylphenoxy)-2,2-diphenylpropoxy]bicyclo[2.2.1]heptane;triphenylsulfanium is sourced from PubChem (CID 161268181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).