[4-fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium

C22H19FIO2S+ — CID 159944287

IUPAC[4-fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium
SMILESCC(C)(I)C(=O)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F
InChIInChI=1S/C22H19FIO2S/c1-22(2,24)21(25)26-20-15-18(13-14-19(20)23)27(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15H,1-2H3/q+1
InChIKeyHSLTUKSQSLLLKF-UHFFFAOYSA-N
MW493.36 g/mol
LogP6.04
Rot. Bonds5

About [4-fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium

[4-fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium (PubChem CID 159944287) has the molecular formula C22H19FIO2S+ and a molecular weight of 493.36 g/mol. Its IUPAC name is [4-fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium
PubChem CID159944287
Molecular FormulaC22H19FIO2S+
Molecular Weight493.36 g/mol
Exact Mass493.01
IUPAC Name[4-fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium
SMILESCC(C)(I)C(=O)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F
InChIInChI=1S/C22H19FIO2S/c1-22(2,24)21(25)26-20-15-18(13-14-19(20)23)27(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15H,1-2H3/q+1
InChIKeyHSLTUKSQSLLLKF-UHFFFAOYSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium (CID 159944287) is [4-fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium is CC(C)(I)C(=O)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F.
What is the InChIKey of [4-fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium?
The InChIKey is HSLTUKSQSLLLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FIO2S/c1-22(2,24)21(25)26-20-15-18(13-14-19(20)23)27(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15H,1-2H3/q+1.
What are the key properties of [4-fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium?
[4-fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium has a molecular weight of 493.36 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 159944287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).