[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate

C40H38F5I3O10S2 — CID 158338026

About [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate

[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate (PubChem CID 158338026) has the molecular formula C40H38F5I3O10S2 and a molecular weight of 1218.57 g/mol. Its IUPAC name is [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate
• PubChem CID: 158338026
• Molecular Formula: C40H38F5I3O10S2
• Molecular Weight: 1218.57 g/mol
• Exact Mass: 1217.90
• IUPAC Name: [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate
• SMILES: CCC(C)(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CCCOC(=O)c1cc(I)cc(I)c1I)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C26H29O3S.C14H10F5I3O7S/c1-4-26(2,3)25(27)29-20-19-28-21-15-17-24(18-16-21)30(22-11-7-5-8-12-22)23-13-9-6-10-14-23;15-13(16,17)12(14(18,19)30(25,26)27)29-9(23)2-1-3-28-11(24)7-4-6(20)5-8(21)10(7)22/h5-18H,4,19-20H2,1-3H3;4-5,12H,1-3H2,(H,25,26,27)/q+1;/p-1
• InChIKey: GQUZKWSCNVHALP-UHFFFAOYSA-M
• XLogP: 10.19
• TPSA: 145.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1218.57
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate?

The IUPAC name of [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate (CID 158338026) is [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate.

What is the SMILES notation for [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate?

The canonical SMILES for [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate is CCC(C)(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CCCOC(=O)c1cc(I)cc(I)c1I)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate?

The InChIKey is GQUZKWSCNVHALP-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29O3S.C14H10F5I3O7S/c1-4-26(2,3)25(27)29-20-19-28-21-15-17-24(18-16-21)30(22-11-7-5-8-12-22)23-13-9-6-10-14-23;15-13(16,17)12(14(18,19)30(25,26)27)29-9(23)2-1-3-28-11(24)7-4-6(20)5-8(21)10(7)22/h5-18H,4,19-20H2,1-3H3;4-5,12H,1-3H2,(H,25,26,27)/q+1;/p-1.

What are the key properties of [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate?

[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate has a molecular weight of 1218.57 g/mol, XLogP of 10.19, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate is sourced from PubChem (CID 158338026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).