[4-(3-fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium

C25H17FIO2S+ — CID 152844633

IUPAC[4-(3-fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1cc(F)cc(I)c1
InChIInChI=1S/C25H17FIO2S/c26-19-15-18(16-20(27)17-19)25(28)29-21-11-13-24(14-12-21)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-17H/q+1
InChIKeySZYMTNACMOWYPD-UHFFFAOYSA-N
MW527.38 g/mol
LogP6.74
Rot. Bonds5

About [4-(3-fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium

[4-(3-fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium (PubChem CID 152844633) has the molecular formula C25H17FIO2S+ and a molecular weight of 527.38 g/mol. Its IUPAC name is [4-(3-fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(3-fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium
PubChem CID152844633
Molecular FormulaC25H17FIO2S+
Molecular Weight527.38 g/mol
Exact Mass527.00
IUPAC Name[4-(3-fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1cc(F)cc(I)c1
InChIInChI=1S/C25H17FIO2S/c26-19-15-18(16-20(27)17-19)25(28)29-21-11-13-24(14-12-21)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-17H/q+1
InChIKeySZYMTNACMOWYPD-UHFFFAOYSA-N
XLogP6.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.38
LogP ≤ 56.74
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-Hydroxyphenyl)sulfanyl]phenyl 2-methylbenzoate
CID 849264
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-Diphenylphosphanylphenyl) 4-fluorobenzoate
CID 44514826
2-(4-Fluorophenyl)-3-phenylsulfanylchromen-4-one
CID 154714261
(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

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-(3-fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium (CID 152844633) is [4-(3-fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(3-fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(3-fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium is O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1cc(F)cc(I)c1.
What is the InChIKey of [4-(3-fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium?
The InChIKey is SZYMTNACMOWYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FIO2S/c26-19-15-18(16-20(27)17-19)25(28)29-21-11-13-24(14-12-21)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-17H/q+1.
What are the key properties of [4-(3-fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium?
[4-(3-fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium has a molecular weight of 527.38 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoro-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 152844633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).