[3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3,5-difluorophenyl)-phenylsulfanium

C22H18BrF2O2S+ — CID 156683922

IUPAC[3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3,5-difluorophenyl)-phenylsulfanium
SMILESCC(C)(Br)C(=O)Oc1cccc([S+](c2ccccc2)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C22H18BrF2O2S/c1-22(2,23)21(26)27-17-7-6-10-19(14-17)28(18-8-4-3-5-9-18)20-12-15(24)11-16(25)13-20/h3-14H,1-2H3/q+1
InChIKeyQLXZRUWOTVHSDB-UHFFFAOYSA-N
MW464.35 g/mol
LogP6.14
Rot. Bonds5

About [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3,5-difluorophenyl)-phenylsulfanium

[3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3,5-difluorophenyl)-phenylsulfanium (PubChem CID 156683922) has the molecular formula C22H18BrF2O2S+ and a molecular weight of 464.35 g/mol. Its IUPAC name is [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3,5-difluorophenyl)-phenylsulfanium.

Molecular Properties

Compound Name[3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3,5-difluorophenyl)-phenylsulfanium
PubChem CID156683922
Molecular FormulaC22H18BrF2O2S+
Molecular Weight464.35 g/mol
Exact Mass463.02
IUPAC Name[3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3,5-difluorophenyl)-phenylsulfanium
SMILESCC(C)(Br)C(=O)Oc1cccc([S+](c2ccccc2)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C22H18BrF2O2S/c1-22(2,23)21(26)27-17-7-6-10-19(14-17)28(18-8-4-3-5-9-18)20-12-15(24)11-16(25)13-20/h3-14H,1-2H3/q+1
InChIKeyQLXZRUWOTVHSDB-UHFFFAOYSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 56.14
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]-(3,5-difluorophenyl)-phenylsulfanium?
The IUPAC name of [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3,5-difluorophenyl)-phenylsulfanium (CID 156683922) is [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3,5-difluorophenyl)-phenylsulfanium.
What is the SMILES notation for [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3,5-difluorophenyl)-phenylsulfanium?
The canonical SMILES for [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3,5-difluorophenyl)-phenylsulfanium is CC(C)(Br)C(=O)Oc1cccc([S+](c2ccccc2)c2cc(F)cc(F)c2)c1.
What is the InChIKey of [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3,5-difluorophenyl)-phenylsulfanium?
The InChIKey is QLXZRUWOTVHSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF2O2S/c1-22(2,23)21(26)27-17-7-6-10-19(14-17)28(18-8-4-3-5-9-18)20-12-15(24)11-16(25)13-20/h3-14H,1-2H3/q+1.
What are the key properties of [3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3,5-difluorophenyl)-phenylsulfanium?
[3-(2-bromo-2-methylpropanoyl)oxyphenyl]-(3,5-difluorophenyl)-phenylsulfanium has a molecular weight of 464.35 g/mol, XLogP of 6.14, 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]-(3,5-difluorophenyl)-phenylsulfanium is sourced from PubChem (CID 156683922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).