[4-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium

C21H16Br2FO2S+ — CID 156684034

IUPAC[4-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1F)C(Br)CBr
InChIInChI=1S/C21H16Br2FO2S/c22-14-18(23)21(25)26-20-12-11-17(13-19(20)24)27(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,18H,14H2/q+1
InChIKeyGAGKWOPTCZBCFO-UHFFFAOYSA-N
MW511.23 g/mol
LogP5.98
Rot. Bonds6

About [4-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium

[4-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium (PubChem CID 156684034) has the molecular formula C21H16Br2FO2S+ and a molecular weight of 511.23 g/mol. Its IUPAC name is [4-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium
PubChem CID156684034
Molecular FormulaC21H16Br2FO2S+
Molecular Weight511.23 g/mol
Exact Mass508.92
IUPAC Name[4-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium
SMILESO=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1F)C(Br)CBr
InChIInChI=1S/C21H16Br2FO2S/c22-14-18(23)21(25)26-20-12-11-17(13-19(20)24)27(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,18H,14H2/q+1
InChIKeyGAGKWOPTCZBCFO-UHFFFAOYSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.23
LogP ≤ 55.98
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-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium 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-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium?
The IUPAC name of [4-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium (CID 156684034) is [4-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium is O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1F)C(Br)CBr.
What is the InChIKey of [4-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium?
The InChIKey is GAGKWOPTCZBCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2FO2S/c22-14-18(23)21(25)26-20-12-11-17(13-19(20)24)27(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,18H,14H2/q+1.
What are the key properties of [4-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium?
[4-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium has a molecular weight of 511.23 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium is sourced from PubChem (CID 156684034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).