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

C44H30I9O8S+ — CID 149374139

IUPACbis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium
SMILESO=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
InChIInChI=1S/C44H30I9O8S/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/h1-18H,19-24H2/q+1
InChIKeyYKKAWBYEBDFBPC-UHFFFAOYSA-N
MW1860.92 g/mol
LogP14.15
Rot. Bonds18

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

bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium (PubChem CID 149374139) has the molecular formula C44H30I9O8S+ and a molecular weight of 1860.92 g/mol. Its IUPAC name is bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium.

Molecular Properties

Compound Namebis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium
PubChem CID149374139
Molecular FormulaC44H30I9O8S+
Molecular Weight1860.92 g/mol
Exact Mass1860.31
IUPAC Namebis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium
SMILESO=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
InChIInChI=1S/C44H30I9O8S/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/h1-18H,19-24H2/q+1
InChIKeyYKKAWBYEBDFBPC-UHFFFAOYSA-N
XLogP14.15
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001860.92
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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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?
The IUPAC name of bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium (CID 149374139) is bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]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?
The canonical SMILES for bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]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.
What is the InChIKey of bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium?
The InChIKey is YKKAWBYEBDFBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30I9O8S/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/h1-18H,19-24H2/q+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?
bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium has a molecular weight of 1860.92 g/mol, XLogP of 14.15, 18 rotatable bonds, 0 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 149374139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).