[4-(2-bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium

C21H16BrF2O2S+ — CID 156683898

IUPAC[4-(2-bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium
SMILESCC(Br)C(=O)Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16BrF2O2S/c1-14(22)21(25)26-17-6-12-20(13-7-17)27(18-8-2-15(23)3-9-18)19-10-4-16(24)5-11-19/h2-14H,1H3/q+1
InChIKeyAXPDHUYJXRWNIL-UHFFFAOYSA-N
MW450.32 g/mol
LogP5.75
Rot. Bonds5

About [4-(2-bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium

[4-(2-bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium (PubChem CID 156683898) has the molecular formula C21H16BrF2O2S+ and a molecular weight of 450.32 g/mol. Its IUPAC name is [4-(2-bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name[4-(2-bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium
PubChem CID156683898
Molecular FormulaC21H16BrF2O2S+
Molecular Weight450.32 g/mol
Exact Mass449.00
IUPAC Name[4-(2-bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium
SMILESCC(Br)C(=O)Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16BrF2O2S/c1-14(22)21(25)26-17-6-12-20(13-7-17)27(18-8-2-15(23)3-9-18)19-10-4-16(24)5-11-19/h2-14H,1H3/q+1
InChIKeyAXPDHUYJXRWNIL-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'}

Analyze [4-(2-bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium?
The IUPAC name of [4-(2-bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium (CID 156683898) is [4-(2-bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium.
What is the SMILES notation for [4-(2-bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium?
The canonical SMILES for [4-(2-bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium is CC(Br)C(=O)Oc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-(2-bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium?
The InChIKey is AXPDHUYJXRWNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF2O2S/c1-14(22)21(25)26-17-6-12-20(13-7-17)27(18-8-2-15(23)3-9-18)19-10-4-16(24)5-11-19/h2-14H,1H3/q+1.
What are the key properties of [4-(2-bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium?
[4-(2-bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium 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]-bis(4-fluorophenyl)sulfanium is sourced from PubChem (CID 156683898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).