bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium

C80H55I15O14S2+2 — CID 158053601

About bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium

bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium (PubChem CID 158053601) has the molecular formula C80H55I15O14S2+2 and a molecular weight of 3208.00 g/mol. Its IUPAC name is bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium.

Molecular Properties

• Compound Name: bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium
• PubChem CID: 158053601
• Molecular Formula: C80H55I15O14S2+2
• Molecular Weight: 3208.00 g/mol
• Exact Mass: 3206.87
• IUPAC Name: bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium
• SMILES: O=C(OCCOc1ccc([S+](c2ccc(OCCOC(=O)c3c(I)ccc(I)c3I)cc2)c2ccc(OCCOc3c(I)ccc(I)c3I)cc2)cc1)c1c(I)ccc(I)c1I.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccc(OCCOC(=O)c3c(I)ccc(I)c3I)cc2)cc1)c1c(I)ccc(I)c1I
• InChI: InChI=1S/C44H30I9O8S.C36H25I6O6S/c45-31-13-15-33(47)39(51)37(31)43(54)60-23-20-57-26-3-9-29(10-4-26)62(28-7-1-25(2-8-28)56-19-22-59-42-36(50)18-17-35(49)41(42)53)30-11-5-27(6-12-30)58-21-24-61-44(55)38-32(46)14-16-34(48)40(38)52;37-27-14-16-29(39)33(41)31(27)35(43)47-20-18-45-22-6-10-25(11-7-22)49(24-4-2-1-3-5-24)26-12-8-23(9-13-26)46-19-21-48-36(44)32-28(38)15-17-30(40)34(32)42/h1-18H,19-24H2;1-17H,18-21H2/q2*+1
• InChIKey: FJTSCVOCNQTZDW-UHFFFAOYSA-N
• XLogP: 25.03
• TPSA: 160.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3208.00
LogP ≤ 5	25.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium?

The IUPAC name of bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium (CID 158053601) is bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium.

What is the SMILES notation for bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium?

The canonical SMILES for bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium is O=C(OCCOc1ccc([S+](c2ccc(OCCOC(=O)c3c(I)ccc(I)c3I)cc2)c2ccc(OCCOc3c(I)ccc(I)c3I)cc2)cc1)c1c(I)ccc(I)c1I.O=C(OCCOc1ccc([S+](c2ccccc2)c2ccc(OCCOC(=O)c3c(I)ccc(I)c3I)cc2)cc1)c1c(I)ccc(I)c1I.

What is the InChIKey of bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium?

The InChIKey is FJTSCVOCNQTZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30I9O8S.C36H25I6O6S/c45-31-13-15-33(47)39(51)37(31)43(54)60-23-20-57-26-3-9-29(10-4-26)62(28-7-1-25(2-8-28)56-19-22-59-42-36(50)18-17-35(49)41(42)53)30-11-5-27(6-12-30)58-21-24-61-44(55)38-32(46)14-16-34(48)40(38)52;37-27-14-16-29(39)33(41)31(27)35(43)47-20-18-45-22-6-10-25(11-7-22)49(24-4-2-1-3-5-24)26-12-8-23(9-13-26)46-19-21-48-36(44)32-28(38)15-17-30(40)34(32)42/h1-18H,19-24H2;1-17H,18-21H2/q2*+1.

What are the key properties of bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium?

bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium has a molecular weight of 3208.00 g/mol, XLogP of 25.03, 31 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium is sourced from PubChem (CID 158053601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).