[4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium

C21H16BrF2O2S+ — CID 156684165

IUPAC[4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium
SMILESCC(Br)C(=O)Oc1ccc([S+](c2ccccc2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C21H16BrF2O2S/c1-14(22)21(25)26-17-7-9-19(10-8-17)27(18-5-3-2-4-6-18)20-12-15(23)11-16(24)13-20/h2-14H,1H3/q+1
InChIKeyRNOOMIWEQWGFBI-UHFFFAOYSA-N
MW450.32 g/mol
LogP5.75
Rot. Bonds5

About [4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium

[4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium (PubChem CID 156684165) has the molecular formula C21H16BrF2O2S+ and a molecular weight of 450.32 g/mol. Its IUPAC name is [4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium.

Molecular Properties

Compound Name[4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium
PubChem CID156684165
Molecular FormulaC21H16BrF2O2S+
Molecular Weight450.32 g/mol
Exact Mass449.00
IUPAC Name[4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium
SMILESCC(Br)C(=O)Oc1ccc([S+](c2ccccc2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C21H16BrF2O2S/c1-14(22)21(25)26-17-7-9-19(10-8-17)27(18-5-3-2-4-6-18)20-12-15(23)11-16(24)13-20/h2-14H,1H3/q+1
InChIKeyRNOOMIWEQWGFBI-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 55.75
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 [4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium?
The IUPAC name of [4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium (CID 156684165) is [4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium.
What is the SMILES notation for [4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium?
The canonical SMILES for [4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium is CC(Br)C(=O)Oc1ccc([S+](c2ccccc2)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of [4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium?
The InChIKey is RNOOMIWEQWGFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF2O2S/c1-14(22)21(25)26-17-7-9-19(10-8-17)27(18-5-3-2-4-6-18)20-12-15(23)11-16(24)13-20/h2-14H,1H3/q+1.
What are the key properties of [4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium?
[4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium has a molecular weight of 450.32 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium is sourced from PubChem (CID 156684165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).