(3-fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium

C22H19FIO2S+ — CID 156683889

IUPAC(3-fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium
SMILESCC(C)(I)C(=O)Oc1cccc([S+](c2ccccc2)c2cccc(F)c2)c1
InChIInChI=1S/C22H19FIO2S/c1-22(2,24)21(25)26-17-9-7-13-20(15-17)27(18-10-4-3-5-11-18)19-12-6-8-16(23)14-19/h3-15H,1-2H3/q+1
InChIKeyQQSCMUFARACQKG-UHFFFAOYSA-N
MW493.36 g/mol
LogP6.04
Rot. Bonds5

About (3-fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium

(3-fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium (PubChem CID 156683889) has the molecular formula C22H19FIO2S+ and a molecular weight of 493.36 g/mol. Its IUPAC name is (3-fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium.

Molecular Properties

Compound Name(3-fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium
PubChem CID156683889
Molecular FormulaC22H19FIO2S+
Molecular Weight493.36 g/mol
Exact Mass493.01
IUPAC Name(3-fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium
SMILESCC(C)(I)C(=O)Oc1cccc([S+](c2ccccc2)c2cccc(F)c2)c1
InChIInChI=1S/C22H19FIO2S/c1-22(2,24)21(25)26-17-9-7-13-20(15-17)27(18-10-4-3-5-11-18)19-12-6-8-16(23)14-19/h3-15H,1-2H3/q+1
InChIKeyQQSCMUFARACQKG-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 (3-fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium?
The IUPAC name of (3-fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium (CID 156683889) is (3-fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium.
What is the SMILES notation for (3-fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium?
The canonical SMILES for (3-fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium is CC(C)(I)C(=O)Oc1cccc([S+](c2ccccc2)c2cccc(F)c2)c1.
What is the InChIKey of (3-fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium?
The InChIKey is QQSCMUFARACQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FIO2S/c1-22(2,24)21(25)26-17-9-7-13-20(15-17)27(18-10-4-3-5-11-18)19-12-6-8-16(23)14-19/h3-15H,1-2H3/q+1.
What are the key properties of (3-fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium?
(3-fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium 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 (3-fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium is sourced from PubChem (CID 156683889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).