[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium

C₂₁H₁₈BrO₂S+ — CID 156683901

About [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium

[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium (PubChem CID 156683901) has the molecular formula C₂₁H₁₈BrO₂S+ and a molecular weight of 414.34 g/mol. Its IUPAC name is [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
• PubChem CID: 156683901
• Molecular Formula: C₂₁H₁₈BrO₂S+
• Molecular Weight: 414.34 g/mol
• Exact Mass: 413.02
• IUPAC Name: [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
• SMILES: CC(Br)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C21H18BrO2S/c1-16(22)21(23)24-17-9-8-14-20(15-17)25(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-16H,1H3/q+1
• InChIKey: VAKOJFXMIUWYNX-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.34
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium?

The IUPAC name of [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium (CID 156683901) is [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium.

What is the SMILES notation for [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium?

The canonical SMILES for [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium is CC(Br)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.

What is the InChIKey of [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium?

The InChIKey is VAKOJFXMIUWYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrO2S/c1-16(22)21(23)24-17-9-8-14-20(15-17)25(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-16H,1H3/q+1.

What are the key properties of [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium?

[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium has a molecular weight of 414.34 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 156683901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156683901 — identifiers, structure, computed properties (public domain)

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