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

C36H25I6O6S+ — CID 152942860

IUPACphenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium
SMILESO=C(OCCOc1ccc([S+](c2ccccc2)c2ccc(OCCOC(=O)c3c(I)ccc(I)c3I)cc2)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C36H25I6O6S/c37-27-14-16-29(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/h1-17H,18-21H2/q+1
InChIKeyUNEAHHYXSDUPQV-UHFFFAOYSA-N
MW1347.08 g/mol
LogP10.88
Rot. Bonds13

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

phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium (PubChem CID 152942860) has the molecular formula C36H25I6O6S+ and a molecular weight of 1347.08 g/mol. Its IUPAC name is phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium.

Molecular Properties

Compound Namephenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium
PubChem CID152942860
Molecular FormulaC36H25I6O6S+
Molecular Weight1347.08 g/mol
Exact Mass1346.56
IUPAC Namephenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium
SMILESO=C(OCCOc1ccc([S+](c2ccccc2)c2ccc(OCCOC(=O)c3c(I)ccc(I)c3I)cc2)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C36H25I6O6S/c37-27-14-16-29(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/h1-17H,18-21H2/q+1
InChIKeyUNEAHHYXSDUPQV-UHFFFAOYSA-N
XLogP10.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001347.08
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium?
The IUPAC name of phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium (CID 152942860) is phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium.
What is the SMILES notation for phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium?
The canonical SMILES for phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium is 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 phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium?
The InChIKey is UNEAHHYXSDUPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25I6O6S/c37-27-14-16-29(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/h1-17H,18-21H2/q+1.
What are the key properties of phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium?
phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium has a molecular weight of 1347.08 g/mol, XLogP of 10.88, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-bis[4-[2-(2,3,6-triiodobenzoyl)oxyethoxy]phenyl]sulfanium is sourced from PubChem (CID 152942860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).