methyl carbonobromidate;methyl(triphenyl)phosphanium

C21H21BrO2P+ — CID 146562792

IUPACmethyl carbonobromidate;methyl(triphenyl)phosphanium
SMILESCOC(=O)Br.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18P.C2H3BrO2/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5-2(3)4/h2-16H,1H3;1H3/q+1;
InChIKeyMRKZLTPPTOMTAQ-UHFFFAOYSA-N
MW416.28 g/mol
LogP4.76
Rot. Bonds3

About methyl carbonobromidate;methyl(triphenyl)phosphanium

methyl carbonobromidate;methyl(triphenyl)phosphanium (PubChem CID 146562792) has the molecular formula C21H21BrO2P+ and a molecular weight of 416.28 g/mol. Its IUPAC name is methyl carbonobromidate;methyl(triphenyl)phosphanium.

Molecular Properties

Compound Namemethyl carbonobromidate;methyl(triphenyl)phosphanium
PubChem CID146562792
Molecular FormulaC21H21BrO2P+
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Namemethyl carbonobromidate;methyl(triphenyl)phosphanium
SMILESCOC(=O)Br.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18P.C2H3BrO2/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5-2(3)4/h2-16H,1H3;1H3/q+1;
InChIKeyMRKZLTPPTOMTAQ-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
CID 19831324
manganese(2+);methyl(triphenyl)phosphanium;dibromide
CID 175373163
methyl(triphenyl)phosphanium hexafluorophosphate
CID 19831321
bis(methyl(triphenyl)phosphanium) ditriiodide
CID 139175136
methyl(triphenyl)phosphanium;tetrafluoroalumanuide
CID 21264908
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
methoxy-methyl-diphenylphosphanium
CID 23415298
(2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide
CID 19797774
(2-bromo-2-oxoethyl)-dimethyl-phenylphosphanium bromide
CID 175403432
methyl 2-anilinopropanoate
CID 3417283
(4-methoxycarbonylphenyl)-triphenylphosphanium
CID 19810472
methyl-diphenyl-pyridin-4-ylphosphanium
CID 4829632

Frequently Asked Questions

What is the IUPAC name of methyl carbonobromidate;methyl(triphenyl)phosphanium?
The IUPAC name of methyl carbonobromidate;methyl(triphenyl)phosphanium (CID 146562792) is methyl carbonobromidate;methyl(triphenyl)phosphanium.
What is the SMILES notation for methyl carbonobromidate;methyl(triphenyl)phosphanium?
The canonical SMILES for methyl carbonobromidate;methyl(triphenyl)phosphanium is COC(=O)Br.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl carbonobromidate;methyl(triphenyl)phosphanium?
The InChIKey is MRKZLTPPTOMTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18P.C2H3BrO2/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-5-2(3)4/h2-16H,1H3;1H3/q+1;.
What are the key properties of methyl carbonobromidate;methyl(triphenyl)phosphanium?
methyl carbonobromidate;methyl(triphenyl)phosphanium has a molecular weight of 416.28 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl carbonobromidate;methyl(triphenyl)phosphanium is sourced from PubChem (CID 146562792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).