(4-fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium

C25H16FI2O3S+ — CID 153464230

IUPAC(4-fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccc(F)cc2)cc1)c1c(I)ccc(I)c1O
InChIInChI=1S/C25H15FI2O3S/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/p+1
InChIKeyHQTVXLLJOGHKLM-UHFFFAOYSA-O
MW669.27 g/mol
LogP7.06
Rot. Bonds5

About (4-fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium

(4-fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium (PubChem CID 153464230) has the molecular formula C25H16FI2O3S+ and a molecular weight of 669.27 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium
PubChem CID153464230
Molecular FormulaC25H16FI2O3S+
Molecular Weight669.27 g/mol
Exact Mass668.89
IUPAC Name(4-fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccc(F)cc2)cc1)c1c(I)ccc(I)c1O
InChIInChI=1S/C25H15FI2O3S/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/p+1
InChIKeyHQTVXLLJOGHKLM-UHFFFAOYSA-O
XLogP7.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.27
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[4-(Trifluoromethylsulfanyl)phenoxy]benzoic acid
CID 20324219
2-(3-Fluorophenoxy)-5-methylsulfanylbenzoic acid
CID 20555925
[2,6-Ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 5-(2,4-difluorophenyl)-2-hydroxybenzoate
CID 89023117
[2,6-Ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl] 2-acetyloxy-5-(2,4-difluorophenyl)benzoate
CID 89023118
[Tris(4-fluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140154396
[Diphenyl-(2,4,6-trifluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140289779
[(4-Fluorophenyl)-diphenyl-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140289884
[Bis(4-fluorophenyl)-phenyl-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140291213
[4-(3,5-Difluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821699
[4-(4-Fluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821720
[4-(2,3,4,5,6-Pentafluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821721
[4-(2,4-Difluorobenzoyl)oxyphenyl]-diphenylsulfanium
CID 140821734

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium?
The IUPAC name of (4-fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium (CID 153464230) is (4-fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium.
What is the SMILES notation for (4-fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium?
The canonical SMILES for (4-fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium is O=C(Oc1ccc([S+](c2ccccc2)c2ccc(F)cc2)cc1)c1c(I)ccc(I)c1O.
What is the InChIKey of (4-fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium?
The InChIKey is HQTVXLLJOGHKLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H15FI2O3S/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/p+1.
What are the key properties of (4-fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium?
(4-fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium has a molecular weight of 669.27 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium is sourced from PubChem (CID 153464230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).