diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium

C25H16I3O2S+ — CID 153464209

IUPACdiphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
SMILESO=C(Oc1cccc([S+](c2ccccc2)c2ccccc2)c1)c1c(I)ccc(I)c1I
InChIInChI=1S/C25H16I3O2S/c26-21-14-15-22(27)24(28)23(21)25(29)30-17-8-7-13-20(16-17)31(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16H/q+1
InChIKeyASTYBOOFAMVTOB-UHFFFAOYSA-N
MW761.18 g/mol
LogP7.82
Rot. Bonds5

About diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium

diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium (PubChem CID 153464209) has the molecular formula C25H16I3O2S+ and a molecular weight of 761.18 g/mol. Its IUPAC name is diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
PubChem CID153464209
Molecular FormulaC25H16I3O2S+
Molecular Weight761.18 g/mol
Exact Mass760.80
IUPAC Namediphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
SMILESO=C(Oc1cccc([S+](c2ccccc2)c2ccccc2)c1)c1c(I)ccc(I)c1I
InChIInChI=1S/C25H16I3O2S/c26-21-14-15-22(27)24(28)23(21)25(29)30-17-8-7-13-20(16-17)31(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16H/q+1
InChIKeyASTYBOOFAMVTOB-UHFFFAOYSA-N
XLogP7.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.18
LogP ≤ 57.82
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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Related Compounds

bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464189
diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464119
(3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
CID 147715188
diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium
CID 153464187
[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156683901
[4-[3-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium
CID 153464214
(2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate
CID 146201330
[3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 163650936
(8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate
CID 146201309
diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium
CID 153464125
[4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium
CID 158537340
[3-(difluoromethoxy)phenyl]-diphenylsulfanium
CID 176874096

Frequently Asked Questions

What is the IUPAC name of diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The IUPAC name of diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium (CID 153464209) is diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium.
What is the SMILES notation for diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The canonical SMILES for diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium is O=C(Oc1cccc([S+](c2ccccc2)c2ccccc2)c1)c1c(I)ccc(I)c1I.
What is the InChIKey of diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The InChIKey is ASTYBOOFAMVTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16I3O2S/c26-21-14-15-22(27)24(28)23(21)25(29)30-17-8-7-13-20(16-17)31(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16H/q+1.
What are the key properties of diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium has a molecular weight of 761.18 g/mol, XLogP of 7.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium is sourced from PubChem (CID 153464209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).