phenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium

C32H17I6O4S+ — CID 148818522

IUPACphenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc([S+](c2ccccc2)c2ccc(C(=O)Oc3c(I)cc(I)cc3I)cc2)cc1
InChIInChI=1S/C32H17I6O4S/c33-20-14-25(35)29(26(36)15-20)41-31(39)18-6-10-23(11-7-18)43(22-4-2-1-3-5-22)24-12-8-19(9-13-24)32(40)42-30-27(37)16-21(34)17-28(30)38/h1-17H/q+1
InChIKeyORHXQFWGWUWHSJ-UHFFFAOYSA-N
MW1258.97 g/mol
LogP10.85
Rot. Bonds7

About phenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium

phenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium (PubChem CID 148818522) has the molecular formula C32H17I6O4S+ and a molecular weight of 1258.97 g/mol. Its IUPAC name is phenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium.

Molecular Properties

Compound Namephenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
PubChem CID148818522
Molecular FormulaC32H17I6O4S+
Molecular Weight1258.97 g/mol
Exact Mass1258.51
IUPAC Namephenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc([S+](c2ccccc2)c2ccc(C(=O)Oc3c(I)cc(I)cc3I)cc2)cc1
InChIInChI=1S/C32H17I6O4S/c33-20-14-25(35)29(26(36)15-20)41-31(39)18-6-10-23(11-7-18)43(22-4-2-1-3-5-22)24-12-8-19(9-13-24)32(40)42-30-27(37)16-21(34)17-28(30)38/h1-17H/q+1
InChIKeyORHXQFWGWUWHSJ-UHFFFAOYSA-N
XLogP10.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.97
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-({4-[(4-Methylbenzoyl)oxy]phenyl}sulfanyl)phenyl 4-methylbenzoate
CID 1715680
4-[(4-{[4-(Tert-butyl)benzoyl]oxy}phenyl)sulfanyl]phenyl 4-(tert-butyl)benzenecarboxylate
CID 4293205
Phenyl 2-(benzoylthio)benzoate
CID 134328249
[Tris(4-cyclohexyloxyphenyl)-lambda4-sulfanyl] 4-fluorobenzoate
CID 140004171
[Tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] 4-fluorobenzoate
CID 140004174
[4-(3,5-Difluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821699
[4-(4-Fluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821720
[4-(2,3,4,5,6-Pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821721
Diphenyl-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]sulfanium
CID 140821728
[4-(2,4-Difluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821734
Phenyl 4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]benzoate
CID 141551250
(4-Fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
CID 147981350

Frequently Asked Questions

What is the IUPAC name of phenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium?
The IUPAC name of phenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium (CID 148818522) is phenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium.
What is the SMILES notation for phenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium?
The canonical SMILES for phenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium is O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+](c2ccccc2)c2ccc(C(=O)Oc3c(I)cc(I)cc3I)cc2)cc1.
What is the InChIKey of phenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium?
The InChIKey is ORHXQFWGWUWHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17I6O4S/c33-20-14-25(35)29(26(36)15-20)41-31(39)18-6-10-23(11-7-18)43(22-4-2-1-3-5-22)24-12-8-19(9-13-24)32(40)42-30-27(37)16-21(34)17-28(30)38/h1-17H/q+1.
What are the key properties of phenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium?
phenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium has a molecular weight of 1258.97 g/mol, XLogP of 10.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-bis[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium is sourced from PubChem (CID 148818522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).