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

C22H19BrFO2S+ — CID 156683939

IUPAC[3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3-fluorophenyl)-phenylsulfanium
SMILESCC(C)(Br)C(=O)Oc1cccc([S+](c2ccccc2)c2cccc(F)c2)c1
InChIInChI=1S/C22H19BrFO2S/c1-22(2,23)21(25)26-17-9-7-13-20(15-17)27(18-10-4-3-5-11-18)19-12-6-8-16(24)14-19/h3-15H,1-2H3/q+1
InChIKeyMGDZOTCABYDASM-UHFFFAOYSA-N
MW446.36 g/mol
LogP6.00
Rot. Bonds5

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

[3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3-fluorophenyl)-phenylsulfanium (PubChem CID 156683939) has the molecular formula C22H19BrFO2S+ and a molecular weight of 446.36 g/mol. Its IUPAC name is [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3-fluorophenyl)-phenylsulfanium.

Molecular Properties

Compound Name[3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3-fluorophenyl)-phenylsulfanium
PubChem CID156683939
Molecular FormulaC22H19BrFO2S+
Molecular Weight446.36 g/mol
Exact Mass445.03
IUPAC Name[3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3-fluorophenyl)-phenylsulfanium
SMILESCC(C)(Br)C(=O)Oc1cccc([S+](c2ccccc2)c2cccc(F)c2)c1
InChIInChI=1S/C22H19BrFO2S/c1-22(2,23)21(25)26-17-9-7-13-20(15-17)27(18-10-4-3-5-11-18)19-12-6-8-16(24)14-19/h3-15H,1-2H3/q+1
InChIKeyMGDZOTCABYDASM-UHFFFAOYSA-N
XLogP6.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 56.00
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3-fluorophenyl)-phenylsulfanium?
The IUPAC name of [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3-fluorophenyl)-phenylsulfanium (CID 156683939) is [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3-fluorophenyl)-phenylsulfanium.
What is the SMILES notation for [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3-fluorophenyl)-phenylsulfanium?
The canonical SMILES for [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3-fluorophenyl)-phenylsulfanium is CC(C)(Br)C(=O)Oc1cccc([S+](c2ccccc2)c2cccc(F)c2)c1.
What is the InChIKey of [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3-fluorophenyl)-phenylsulfanium?
The InChIKey is MGDZOTCABYDASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFO2S/c1-22(2,23)21(25)26-17-9-7-13-20(15-17)27(18-10-4-3-5-11-18)19-12-6-8-16(24)14-19/h3-15H,1-2H3/q+1.
What are the key properties of [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3-fluorophenyl)-phenylsulfanium?
[3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3-fluorophenyl)-phenylsulfanium has a molecular weight of 446.36 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3-fluorophenyl)-phenylsulfanium is sourced from PubChem (CID 156683939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).