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

C25H14F2I3O2S+ — CID 153464105

IUPACbis(4-fluorophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H14F2I3O2S/c26-16-3-9-20(10-4-16)33(21-11-5-17(27)6-12-21)19-7-1-15(2-8-19)25(31)32-24-22(29)13-18(28)14-23(24)30/h1-14H/q+1
InChIKeyHNARAWUYWHPOEM-UHFFFAOYSA-N
MW797.16 g/mol
LogP8.09
Rot. Bonds5

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

bis(4-fluorophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium (PubChem CID 153464105) has the molecular formula C25H14F2I3O2S+ and a molecular weight of 797.16 g/mol. Its IUPAC name is bis(4-fluorophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium.

Molecular Properties

Compound Namebis(4-fluorophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
PubChem CID153464105
Molecular FormulaC25H14F2I3O2S+
Molecular Weight797.16 g/mol
Exact Mass796.78
IUPAC Namebis(4-fluorophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H14F2I3O2S/c26-16-3-9-20(10-4-16)33(21-11-5-17(27)6-12-21)19-7-1-15(2-8-19)25(31)32-24-22(29)13-18(28)14-23(24)30/h1-14H/q+1
InChIKeyHNARAWUYWHPOEM-UHFFFAOYSA-N
XLogP8.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.16
LogP ≤ 58.09
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
4-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721146
4-({4-[(4-Methylbenzoyl)oxy]phenyl}sulfanyl)phenyl 4-methylbenzoate
CID 1715680
(Z)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoic acid
CID 162623272
(R)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoate
CID 162623319
(Z)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoate
CID 162623334
Phenyl 2-(benzoylthio)benzoate
CID 134328249
4-(Methylthio)phenyl 2-fluorobenzoate
CID 759217
1,2-Benzendiol, O-(4-fluorobenzoyl)-O'-(phenylthioacetyl)-
CID 91711878
1,2-Benzenediol, O-phenylthioacetyl-O'-(2,3,4-trifluorobenzoyl)-
CID 91711887
[4-(4-Methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate
CID 22081625
(4-Carboxyphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium
CID 59999964

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium?
The IUPAC name of bis(4-fluorophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium (CID 153464105) is bis(4-fluorophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium.
What is the SMILES notation for bis(4-fluorophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium?
The canonical SMILES for bis(4-fluorophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium is O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of bis(4-fluorophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium?
The InChIKey is HNARAWUYWHPOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F2I3O2S/c26-16-3-9-20(10-4-16)33(21-11-5-17(27)6-12-21)19-7-1-15(2-8-19)25(31)32-24-22(29)13-18(28)14-23(24)30/h1-14H/q+1.
What are the key properties of bis(4-fluorophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium?
bis(4-fluorophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium has a molecular weight of 797.16 g/mol, XLogP of 8.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium is sourced from PubChem (CID 153464105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).