(1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium bromide

C23H24BrO2P — CID 3084511

IUPAC(1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium bromide
SMILESCCOC(=O)C(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H24O2P.BrH/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-19H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyRSYXORMKBUFAMS-UHFFFAOYSA-M
MW443.32 g/mol
LogP0.94
Rot. Bonds6

About (1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium bromide

(1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium bromide (PubChem CID 3084511) has the molecular formula C23H24BrO2P and a molecular weight of 443.32 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium bromide
PubChem CID3084511
Molecular FormulaC23H24BrO2P
Molecular Weight443.32 g/mol
Exact Mass442.07
IUPAC Name(1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium bromide
SMILESCCOC(=O)C(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H24O2P.BrH/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-19H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyRSYXORMKBUFAMS-UHFFFAOYSA-M
XLogP0.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium bromide?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium bromide (CID 3084511) is (1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium bromide.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium bromide?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium bromide is CCOC(=O)C(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium bromide?
The InChIKey is RSYXORMKBUFAMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24O2P.BrH/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-19H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium bromide?
(1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium bromide has a molecular weight of 443.32 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium bromide is sourced from PubChem (CID 3084511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).