(2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium

C27H24O3P+ — CID 10791716

IUPAC(2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium
SMILESCOC(=O)Oc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24O3P/c1-29-27(28)30-26-20-12-11-13-22(26)21-31(23-14-5-2-6-15-23,24-16-7-3-8-17-24)25-18-9-4-10-19-25/h2-20H,21H2,1H3/q+1
InChIKeyXRPIXHNREHQUPA-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.33
Rot. Bonds6

About (2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium

(2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium (PubChem CID 10791716) has the molecular formula C27H24O3P+ and a molecular weight of 427.46 g/mol. Its IUPAC name is (2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium
PubChem CID10791716
Molecular FormulaC27H24O3P+
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name(2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium
SMILESCOC(=O)Oc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24O3P/c1-29-27(28)30-26-20-12-11-13-22(26)21-31(23-14-5-2-6-15-23,24-16-7-3-8-17-24)25-18-9-4-10-19-25/h2-20H,21H2,1H3/q+1
InChIKeyXRPIXHNREHQUPA-UHFFFAOYSA-N
XLogP5.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethylphenyl) methyl carbonate
CID 67179071
(2-methoxyphenyl)methyl-triphenylphosphanium;hydrobromide
CID 175467384
[2-(bromomethyl)phenyl] methyl carbonate
CID 122649168
[2-(methoxymethoxy)phenyl]methyl-triphenylphosphanium chloride
CID 19423996
(2-phenacyloxyphenyl)methyl-triphenylphosphanium
CID 172741164
[2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide
CID 52920671
[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide
CID 10886108
triphenyl-[(2-phenylmethoxyphenyl)methyl]phosphanium chloride
CID 19423967
(2-iodophenyl) methyl carbonate
CID 102340361
(5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium
CID 121305797
carboxy (2-ethylphenyl) carbonate
CID 150563443
[2-(methoxymethoxy)phenyl] methyl carbonate
CID 129163810

Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium?
The IUPAC name of (2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium (CID 10791716) is (2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium.
What is the SMILES notation for (2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium?
The canonical SMILES for (2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium is COC(=O)Oc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium?
The InChIKey is XRPIXHNREHQUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O3P/c1-29-27(28)30-26-20-12-11-13-22(26)21-31(23-14-5-2-6-15-23,24-16-7-3-8-17-24)25-18-9-4-10-19-25/h2-20H,21H2,1H3/q+1.
What are the key properties of (2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium?
(2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium has a molecular weight of 427.46 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 10791716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).