(4-fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium

C25H15FI3O2S+ — CID 153464204

IUPAC(4-fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccc(F)cc2)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C25H15FI3O2S/c26-16-6-10-19(11-7-16)32(18-4-2-1-3-5-18)20-12-8-17(9-13-20)31-25(30)23-21(27)14-15-22(28)24(23)29/h1-15H/q+1
InChIKeyGGNBCMWPTUUCOH-UHFFFAOYSA-N
MW779.17 g/mol
LogP7.95
Rot. Bonds5

About (4-fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium

(4-fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium (PubChem CID 153464204) has the molecular formula C25H15FI3O2S+ and a molecular weight of 779.17 g/mol. Its IUPAC name is (4-fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium.

Molecular Properties

Compound Name(4-fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
PubChem CID153464204
Molecular FormulaC25H15FI3O2S+
Molecular Weight779.17 g/mol
Exact Mass778.79
IUPAC Name(4-fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccc(F)cc2)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C25H15FI3O2S/c26-16-6-10-19(11-7-16)32(18-4-2-1-3-5-18)20-12-8-17(9-13-20)31-25(30)23-21(27)14-15-22(28)24(23)29/h1-15H/q+1
InChIKeyGGNBCMWPTUUCOH-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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)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

3-(2-Fluorophenyl)sulfanyl-2-phenylchromen-4-one
CID 141456242
4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
4-({4-[(4-Methylbenzoyl)oxy]phenyl}sulfanyl)phenyl 4-methylbenzoate
CID 1715680
[4-[4-[(Z)-3-phenylprop-2-enoyl]oxyphenyl]sulfanylphenyl] (Z)-3-phenylprop-2-enoate
CID 1715688
4-[(4-{[4-(Tert-butyl)benzoyl]oxy}phenyl)sulfanyl]phenyl 4-(tert-butyl)benzenecarboxylate
CID 4293205
2-(4-Fluorophenyl)-3-phenylsulfanylchromen-4-one
CID 154714261
Phenyl 2-(benzoylthio)benzoate
CID 134328249
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
1,2-Benzenediol, O-phenylthioacetyl-O'-(2,3,4-trifluorobenzoyl)-
CID 91711887
[4-(4-Methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate
CID 22081625

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The IUPAC name of (4-fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium (CID 153464204) is (4-fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium.
What is the SMILES notation for (4-fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The canonical SMILES for (4-fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium is O=C(Oc1ccc([S+](c2ccccc2)c2ccc(F)cc2)cc1)c1c(I)ccc(I)c1I.
What is the InChIKey of (4-fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
The InChIKey is GGNBCMWPTUUCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15FI3O2S/c26-16-6-10-19(11-7-16)32(18-4-2-1-3-5-18)20-12-8-17(9-13-20)31-25(30)23-21(27)14-15-22(28)24(23)29/h1-15H/q+1.
What are the key properties of (4-fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium?
(4-fluorophenyl)-phenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]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-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium is sourced from PubChem (CID 153464204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).