(5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium

C27H23ClO2P+ — CID 121305797

IUPAC(5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium
SMILESCOC(=O)c1ccc(Cl)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23ClO2P/c1-30-27(29)26-18-17-22(28)19-21(26)20-31(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-19H,20H2,1H3/q+1
InChIKeyRFLJMOLUXZNDLX-UHFFFAOYSA-N
MW445.91 g/mol
LogP5.62
Rot. Bonds6

About (5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium

(5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium (PubChem CID 121305797) has the molecular formula C27H23ClO2P+ and a molecular weight of 445.91 g/mol. Its IUPAC name is (5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium
PubChem CID121305797
Molecular FormulaC27H23ClO2P+
Molecular Weight445.91 g/mol
Exact Mass445.11
IUPAC Name(5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium
SMILESCOC(=O)c1ccc(Cl)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23ClO2P/c1-30-27(29)26-18-17-22(28)19-21(26)20-31(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-19H,20H2,1H3/q+1
InChIKeyRFLJMOLUXZNDLX-UHFFFAOYSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium
CID 18789576
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
2-[(5-chloro-2-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361877
methyl 5-chloro-2-(2-phenylmethoxyacetyl)benzoate
CID 146010495
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465
[2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium
CID 56935297
methyl 5-chloro-2-(2-phenylpropylamino)benzoate
CID 43678738
methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 146010493
(2-methoxycarbonyloxyphenyl)methyl-triphenylphosphanium
CID 10791716
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
[3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium
CID 169055247
bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate
CID 139074272

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium?
The IUPAC name of (5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium (CID 121305797) is (5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium.
What is the SMILES notation for (5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium?
The canonical SMILES for (5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium is COC(=O)c1ccc(Cl)cc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium?
The InChIKey is RFLJMOLUXZNDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClO2P/c1-30-27(29)26-18-17-22(28)19-21(26)20-31(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-19H,20H2,1H3/q+1.
What are the key properties of (5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium?
(5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium has a molecular weight of 445.91 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 121305797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).