4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate

C55H65F3I2O10S2 — CID 159895714

About 4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate

4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate (PubChem CID 159895714) has the molecular formula C55H65F3I2O10S2 and a molecular weight of 1261.05 g/mol. Its IUPAC name is 4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate
• PubChem CID: 159895714
• Molecular Formula: C55H65F3I2O10S2
• Molecular Weight: 1261.05 g/mol
• Exact Mass: 1260.21
• IUPAC Name: 4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate
• SMILES: CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.CCC(C)c1ccc(O)cc1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H14IS.C15H16F3IO7S.C12H22O2.C10H14O/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3-8(2)13(20)25-11-6-9(4-5-10(11)19)14(21)26-12(15(16,17)18)7-27(22,23)24;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h1-14H;4-6,8,12H,3,7H2,1-2H3,(H,22,23,24);5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;/p-1
• InChIKey: NVHWOHXZKRJDKP-UHFFFAOYSA-M
• XLogP: 14.47
• TPSA: 156.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1261.05
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate?

The IUPAC name of 4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate (CID 159895714) is 4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate.

What is the SMILES notation for 4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate?

The canonical SMILES for 4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.CCC(C)c1ccc(O)cc1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate?

The InChIKey is NVHWOHXZKRJDKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14IS.C15H16F3IO7S.C12H22O2.C10H14O/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3-8(2)13(20)25-11-6-9(4-5-10(11)19)14(21)26-12(15(16,17)18)7-27(22,23)24;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h1-14H;4-6,8,12H,3,7H2,1-2H3,(H,22,23,24);5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;/p-1.

What are the key properties of 4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate?

4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate has a molecular weight of 1261.05 g/mol, XLogP of 14.47, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 159895714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).