diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium

C32H26I3O4S+ — CID 153464108

IUPACdiphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium
SMILESO=C(OC1CCCCC1C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C32H26I3O4S/c33-26-19-20-27(34)30(35)29(26)32(37)39-28-14-8-7-13-25(28)31(36)38-21-15-17-24(18-16-21)40(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-12,15-20,25,28H,7-8,13-14H2/q+1
InChIKeyVVTQQJCMEWUENF-UHFFFAOYSA-N
MW887.33 g/mol
LogP8.92
Rot. Bonds7

About diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium

diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium (PubChem CID 153464108) has the molecular formula C32H26I3O4S+ and a molecular weight of 887.33 g/mol. Its IUPAC name is diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium
PubChem CID153464108
Molecular FormulaC32H26I3O4S+
Molecular Weight887.33 g/mol
Exact Mass886.87
IUPAC Namediphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium
SMILESO=C(OC1CCCCC1C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C32H26I3O4S/c33-26-19-20-27(34)30(35)29(26)32(37)39-28-14-8-7-13-25(28)31(36)38-21-15-17-24(18-16-21)40(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-12,15-20,25,28H,7-8,13-14H2/q+1
InChIKeyVVTQQJCMEWUENF-UHFFFAOYSA-N
XLogP8.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.33
LogP ≤ 58.92
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-({4-[(4-Methylbenzoyl)oxy]phenyl}sulfanyl)phenyl 4-methylbenzoate
CID 1715680
Di(3-formyl4-benzyloxyphenyl) sulfide
CID 87779883
[Tris(4-cyclohexyloxyphenyl)-lambda4-sulfanyl] 4-(trifluoromethyl)benzoate
CID 140004090
[Tris(4-cyclohexyloxyphenyl)-lambda4-sulfanyl] 4-fluorobenzoate
CID 140004171
[4-(3,5-Difluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821699
[4-(4-Fluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821720
[4-(2,4-Difluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821734
(4-Fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
CID 147981350
Bis(4-fluorophenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 148863559
[4-(3-Fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium
CID 152844633
[4-(3-Fluoro-2-iodobenzoyl)oxyphenyl]-diphenylsulfanium
CID 153464159
(4-Fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464204

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium?
The IUPAC name of diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium (CID 153464108) is diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium?
The canonical SMILES for diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium is O=C(OC1CCCCC1C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I.
What is the InChIKey of diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium?
The InChIKey is VVTQQJCMEWUENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26I3O4S/c33-26-19-20-27(34)30(35)29(26)32(37)39-28-14-8-7-13-25(28)31(36)38-21-15-17-24(18-16-21)40(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-12,15-20,25,28H,7-8,13-14H2/q+1.
What are the key properties of diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium?
diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium has a molecular weight of 887.33 g/mol, XLogP of 8.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxycyclohexanecarbonyl]oxyphenyl]sulfanium is sourced from PubChem (CID 153464108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).