triphenyl(propoxycarbonyl)phosphanium bromide

C22H22BrO2P — CID 159232069

IUPACtriphenyl(propoxycarbonyl)phosphanium bromide
SMILESCCCOC(=O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H22O2P.BrH/c1-2-18-24-22(23)25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1
InChIKeyKTAKAALUQFRMOJ-UHFFFAOYSA-M
MW429.29 g/mol
LogP1.53
Rot. Bonds6

About triphenyl(propoxycarbonyl)phosphanium bromide

triphenyl(propoxycarbonyl)phosphanium bromide (PubChem CID 159232069) has the molecular formula C22H22BrO2P and a molecular weight of 429.29 g/mol. Its IUPAC name is triphenyl(propoxycarbonyl)phosphanium bromide.

Molecular Properties

Compound Nametriphenyl(propoxycarbonyl)phosphanium bromide
PubChem CID159232069
Molecular FormulaC22H22BrO2P
Molecular Weight429.29 g/mol
Exact Mass428.05
IUPAC Nametriphenyl(propoxycarbonyl)phosphanium bromide
SMILESCCCOC(=O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H22O2P.BrH/c1-2-18-24-22(23)25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1
InChIKeyKTAKAALUQFRMOJ-UHFFFAOYSA-M
XLogP1.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 51.53
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

triphenyl(propoxycarbonyl)phosphanium
CID 155678624
pentoxycarbonyl(triphenyl)phosphanium
CID 172731908
propyl (2R)-2-phenylpropanoate
CID 14926551
phenol;propyl carbamate
CID 174701394
propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
dipropyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989411
(1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride
CID 126960654
carbamoyl(triphenyl)phosphanium
CID 174403356
propyl 2-methoxy-2-phenoxyacetate
CID 139936534
propyl N-phenyl-N-propan-2-ylcarbamate
CID 71384708
bromobenzene;propyl 3-methylbutanoate
CID 174540636
propyl acetate;propyl benzoate
CID 123140515

Frequently Asked Questions

What is the IUPAC name of triphenyl(propoxycarbonyl)phosphanium bromide?
The IUPAC name of triphenyl(propoxycarbonyl)phosphanium bromide (CID 159232069) is triphenyl(propoxycarbonyl)phosphanium bromide.
What is the SMILES notation for triphenyl(propoxycarbonyl)phosphanium bromide?
The canonical SMILES for triphenyl(propoxycarbonyl)phosphanium bromide is CCCOC(=O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of triphenyl(propoxycarbonyl)phosphanium bromide?
The InChIKey is KTAKAALUQFRMOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22O2P.BrH/c1-2-18-24-22(23)25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1.
What are the key properties of triphenyl(propoxycarbonyl)phosphanium bromide?
triphenyl(propoxycarbonyl)phosphanium bromide has a molecular weight of 429.29 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl(propoxycarbonyl)phosphanium bromide is sourced from PubChem (CID 159232069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).