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

C25H15FI3O2S+ — CID 147981350

IUPAC(4-fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc([S+](c2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H15FI3O2S/c26-17-8-12-21(13-9-17)32(19-4-2-1-3-5-19)20-10-6-16(7-11-20)25(30)31-24-22(28)14-18(27)15-23(24)29/h1-15H/q+1
InChIKeyITGYPFYLJSQSCV-UHFFFAOYSA-N
MW779.17 g/mol
LogP7.95
Rot. Bonds5

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

(4-fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium (PubChem CID 147981350) has the molecular formula C25H15FI3O2S+ and a molecular weight of 779.17 g/mol. Its IUPAC name is (4-fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium.

Molecular Properties

Compound Name(4-fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
PubChem CID147981350
Molecular FormulaC25H15FI3O2S+
Molecular Weight779.17 g/mol
Exact Mass778.79
IUPAC Name(4-fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc([S+](c2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H15FI3O2S/c26-17-8-12-21(13-9-17)32(19-4-2-1-3-5-19)20-10-6-16(7-11-20)25(30)31-24-22(28)14-18(27)15-23(24)29/h1-15H/q+1
InChIKeyITGYPFYLJSQSCV-UHFFFAOYSA-N
XLogP7.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.17
LogP ≤ 57.95
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

3-(2-Fluorophenyl)sulfanyl-2-phenylchromen-4-one
CID 141456242
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
2-(4-Fluorophenyl)-3-phenylsulfanylchromen-4-one
CID 154714261
(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
7-(4-Acetylphenyl)sulfanyl-4-methylchromen-2-one
CID 137364511
4-(Methylthio)phenyl 2-fluorobenzoate
CID 759217
1,2-Benzendiol, O-(4-fluorobenzoyl)-O'-(phenylthioacetyl)-
CID 91711878
1,3-Benzenediol, O-(4-fluorobenzoyl)-O'-phenylthioacetyl-
CID 91711879

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium?
The IUPAC name of (4-fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium (CID 147981350) is (4-fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium.
What is the SMILES notation for (4-fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium?
The canonical SMILES for (4-fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium is O=C(Oc1c(I)cc(I)cc1I)c1ccc([S+](c2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium?
The InChIKey is ITGYPFYLJSQSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15FI3O2S/c26-17-8-12-21(13-9-17)32(19-4-2-1-3-5-19)20-10-6-16(7-11-20)25(30)31-24-22(28)14-18(27)15-23(24)29/h1-15H/q+1.
What are the key properties of (4-fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium?
(4-fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium has a molecular weight of 779.17 g/mol, XLogP of 7.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-phenyl-[4-(2,4,6-triiodophenoxy)carbonylphenyl]sulfanium is sourced from PubChem (CID 147981350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).