bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium

C27H20I3O2S+ — CID 153464189

IUPACbis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(OC(=O)c3c(I)ccc(I)c3I)cc2)cc1
InChIInChI=1S/C27H20I3O2S/c1-17-3-9-20(10-4-17)33(21-11-5-18(2)6-12-21)22-13-7-19(8-14-22)32-27(31)25-23(28)15-16-24(29)26(25)30/h3-16H,1-2H3/q+1
InChIKeyNVTRSUQPYHJUQA-UHFFFAOYSA-N
MW789.23 g/mol
LogP8.43
Rot. Bonds5

About bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium

bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium (PubChem CID 153464189) has the molecular formula C27H20I3O2S+ and a molecular weight of 789.23 g/mol. Its IUPAC name is bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium.

Molecular Properties

Compound Namebis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
PubChem CID153464189
Molecular FormulaC27H20I3O2S+
Molecular Weight789.23 g/mol
Exact Mass788.83
IUPAC Namebis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(OC(=O)c3c(I)ccc(I)c3I)cc2)cc1
InChIInChI=1S/C27H20I3O2S/c1-17-3-9-20(10-4-17)33(21-11-5-18(2)6-12-21)22-13-7-19(8-14-22)32-27(31)25-23(28)15-16-24(29)26(25)30/h3-16H,1-2H3/q+1
InChIKeyNVTRSUQPYHJUQA-UHFFFAOYSA-N
XLogP8.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.23
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The IUPAC name of bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium (CID 153464189) is bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium.
What is the SMILES notation for bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The canonical SMILES for bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium is Cc1ccc([S+](c2ccc(C)cc2)c2ccc(OC(=O)c3c(I)ccc(I)c3I)cc2)cc1.
What is the InChIKey of bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The InChIKey is NVTRSUQPYHJUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20I3O2S/c1-17-3-9-20(10-4-17)33(21-11-5-18(2)6-12-21)22-13-7-19(8-14-22)32-27(31)25-23(28)15-16-24(29)26(25)30/h3-16H,1-2H3/q+1.
What are the key properties of bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium has a molecular weight of 789.23 g/mol, XLogP of 8.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium is sourced from PubChem (CID 153464189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).