diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium

C27H20I3O2S+ — CID 153464187

IUPACdiphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium
SMILESCC(OC(=O)c1c(I)ccc(I)c1I)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H20I3O2S/c1-18(32-27(31)25-23(28)16-17-24(29)26(25)30)19-12-14-22(15-13-19)33(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18H,1H3/q+1
InChIKeyWEJRPZYQOWVFGW-UHFFFAOYSA-N
MW789.23 g/mol
LogP8.51
Rot. Bonds6

About diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium

diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium (PubChem CID 153464187) has the molecular formula C27H20I3O2S+ and a molecular weight of 789.23 g/mol. Its IUPAC name is diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium
PubChem CID153464187
Molecular FormulaC27H20I3O2S+
Molecular Weight789.23 g/mol
Exact Mass788.83
IUPAC Namediphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium
SMILESCC(OC(=O)c1c(I)ccc(I)c1I)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H20I3O2S/c1-18(32-27(31)25-23(28)16-17-24(29)26(25)30)19-12-14-22(15-13-19)33(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18H,1H3/q+1
InChIKeyWEJRPZYQOWVFGW-UHFFFAOYSA-N
XLogP8.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.23
LogP ≤ 58.51
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'}

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Related Compounds

diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464209
bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464189
2,2-difluoro-4-methyl-3-(2,3,6-triiodobenzoyl)oxypentanoic acid
CID 155617893
diphenyl-[4-[2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propan-2-yl]phenyl]sulfanium
CID 153464125
1-phenylethyl benzoate
CID 174857426
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate
CID 88806443
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
1-phenylethyl 2-methyl-1H-indole-3-carboxylate
CID 142169853

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium?
The IUPAC name of diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium (CID 153464187) is diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium?
The canonical SMILES for diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium is CC(OC(=O)c1c(I)ccc(I)c1I)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium?
The InChIKey is WEJRPZYQOWVFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20I3O2S/c1-18(32-27(31)25-23(28)16-17-24(29)26(25)30)19-12-14-22(15-13-19)33(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18H,1H3/q+1.
What are the key properties of diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium?
diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium has a molecular weight of 789.23 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium is sourced from PubChem (CID 153464187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).