dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate

C37H47O3PS — CID 19831349

IUPACdodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C30H40P.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-20-27-31(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30;1-6-2-4-7(5-3-6)11(8,9)10/h11-19,21-26H,2-10,20,27H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJAINSNYBRJQETL-UHFFFAOYSA-M
MW602.82 g/mol
LogP8.80
Rot. Bonds15

About dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate

dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate (PubChem CID 19831349) has the molecular formula C37H47O3PS and a molecular weight of 602.82 g/mol. Its IUPAC name is dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namedodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate
PubChem CID19831349
Molecular FormulaC37H47O3PS
Molecular Weight602.82 g/mol
Exact Mass602.30
IUPAC Namedodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate
SMILESCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C30H40P.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-20-27-31(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30;1-6-2-4-7(5-3-6)11(8,9)10/h11-19,21-26H,2-10,20,27H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJAINSNYBRJQETL-UHFFFAOYSA-M
XLogP8.80
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

hexyl(triphenyl)phosphanium
CID 2724570
sodium;benzenesulfonate;dodecane
CID 23720024
triphenyl(undecyl)phosphanium chloride
CID 22921220
dodecyl-tris(4-methylphenyl)phosphanium
CID 22556424
dodecyl(triphenyl)phosphanium iodide
CID 22245251
dodecyl(triphenyl)phosphanium fluoride
CID 88725542
nonyl(triphenyl)phosphanium;phosphane;bromide
CID 174988859
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate
CID 171374676
triphenyl(tetradecyl)phosphanium phenoxide
CID 18356136
octyl(triphenyl)phosphanium phenoxide
CID 18355967
4-methylbenzenesulfonate;1-octadecylpyridin-1-ium
CID 18183802

Frequently Asked Questions

What is the IUPAC name of dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate?
The IUPAC name of dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate (CID 19831349) is dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate.
What is the SMILES notation for dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate?
The canonical SMILES for dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate is CCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate?
The InChIKey is JAINSNYBRJQETL-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H40P.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-20-27-31(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30;1-6-2-4-7(5-3-6)11(8,9)10/h11-19,21-26H,2-10,20,27H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate?
dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate has a molecular weight of 602.82 g/mol, XLogP of 8.80, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate is sourced from PubChem (CID 19831349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).