diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium

C32H28I3O4S+ — CID 153464125

About diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium

diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium (PubChem CID 153464125) has the molecular formula C32H28I3O4S+ and a molecular weight of 889.35 g/mol. Its IUPAC name is diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium.

Molecular Properties

• Compound Name: diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium
• PubChem CID: 153464125
• Molecular Formula: C32H28I3O4S+
• Molecular Weight: 889.35 g/mol
• Exact Mass: 888.88
• IUPAC Name: diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium
• SMILES: CC(C)(OC(=O)CCCOC(=O)c1c(I)ccc(I)c1I)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C32H28I3O4S/c1-32(2,39-28(36)14-9-21-38-31(37)29-26(33)19-20-27(34)30(29)35)22-15-17-25(18-16-22)40(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-13,15-20H,9,14,21H2,1-2H3/q+1
• InChIKey: JALVGKZYZLDKGD-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.35
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium?

The IUPAC name of diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium (CID 153464125) is diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium.

What is the SMILES notation for diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium?

The canonical SMILES for diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium is CC(C)(OC(=O)CCCOC(=O)c1c(I)ccc(I)c1I)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium?

The InChIKey is JALVGKZYZLDKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28I3O4S/c1-32(2,39-28(36)14-9-21-38-31(37)29-26(33)19-20-27(34)30(29)35)22-15-17-25(18-16-22)40(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-13,15-20H,9,14,21H2,1-2H3/q+1.

What are the key properties of diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium?

diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium has a molecular weight of 889.35 g/mol, XLogP of 9.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium is sourced from PubChem (CID 153464125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).