triacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium

C13H14BrFO7P+ — CID 134219206

IUPACtriacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium
SMILESCOc1cc(Br)cc(F)c1[P+](OC(C)=O)(OC(C)=O)OC(C)=O
InChIInChI=1S/C13H14BrFO7P/c1-7(16)20-23(21-8(2)17,22-9(3)18)13-11(15)5-10(14)6-12(13)19-4/h5-6H,1-4H3/q+1
InChIKeyCOSZQDGIWPSASX-UHFFFAOYSA-N
MW412.12 g/mol
LogP2.67
Rot. Bonds5

About triacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium

triacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium (PubChem CID 134219206) has the molecular formula C13H14BrFO7P+ and a molecular weight of 412.12 g/mol. Its IUPAC name is triacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium.

Molecular Properties

Compound Nametriacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium
PubChem CID134219206
Molecular FormulaC13H14BrFO7P+
Molecular Weight412.12 g/mol
Exact Mass410.96
IUPAC Nametriacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium
SMILESCOc1cc(Br)cc(F)c1[P+](OC(C)=O)(OC(C)=O)OC(C)=O
InChIInChI=1S/C13H14BrFO7P/c1-7(16)20-23(21-8(2)17,22-9(3)18)13-11(15)5-10(14)6-12(13)19-4/h5-6H,1-4H3/q+1
InChIKeyCOSZQDGIWPSASX-UHFFFAOYSA-N
XLogP2.67
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.12
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze triacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium 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 triacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium?
The IUPAC name of triacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium (CID 134219206) is triacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium.
What is the SMILES notation for triacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium?
The canonical SMILES for triacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium is COc1cc(Br)cc(F)c1[P+](OC(C)=O)(OC(C)=O)OC(C)=O.
What is the InChIKey of triacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium?
The InChIKey is COSZQDGIWPSASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO7P/c1-7(16)20-23(21-8(2)17,22-9(3)18)13-11(15)5-10(14)6-12(13)19-4/h5-6H,1-4H3/q+1.
What are the key properties of triacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium?
triacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium has a molecular weight of 412.12 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triacetyloxy-(4-bromo-2-fluoro-6-methoxyphenyl)phosphanium is sourced from PubChem (CID 134219206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).