ethyl(triphenyl)phosphanium;4-methylbenzenesulfonate

C27H27O3PS — CID 11225020

IUPACethyl(triphenyl)phosphanium;4-methylbenzenesulfonate
SMILESCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C20H20P.C7H8O3S/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-6-2-4-7(5-3-6)11(8,9)10/h3-17H,2H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyXXGBCVOEQOFNPP-UHFFFAOYSA-M
MW462.55 g/mol
LogP4.90
Rot. Bonds5

About ethyl(triphenyl)phosphanium;4-methylbenzenesulfonate

ethyl(triphenyl)phosphanium;4-methylbenzenesulfonate (PubChem CID 11225020) has the molecular formula C27H27O3PS and a molecular weight of 462.55 g/mol. Its IUPAC name is ethyl(triphenyl)phosphanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethyl(triphenyl)phosphanium;4-methylbenzenesulfonate
PubChem CID11225020
Molecular FormulaC27H27O3PS
Molecular Weight462.55 g/mol
Exact Mass462.14
IUPAC Nameethyl(triphenyl)phosphanium;4-methylbenzenesulfonate
SMILESCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C20H20P.C7H8O3S/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-6-2-4-7(5-3-6)11(8,9)10/h3-17H,2H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyXXGBCVOEQOFNPP-UHFFFAOYSA-M
XLogP4.90
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl(triphenyl)phosphanium;4-methylbenzenesulfonate?
The IUPAC name of ethyl(triphenyl)phosphanium;4-methylbenzenesulfonate (CID 11225020) is ethyl(triphenyl)phosphanium;4-methylbenzenesulfonate.
What is the SMILES notation for ethyl(triphenyl)phosphanium;4-methylbenzenesulfonate?
The canonical SMILES for ethyl(triphenyl)phosphanium;4-methylbenzenesulfonate is CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of ethyl(triphenyl)phosphanium;4-methylbenzenesulfonate?
The InChIKey is XXGBCVOEQOFNPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20P.C7H8O3S/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-6-2-4-7(5-3-6)11(8,9)10/h3-17H,2H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of ethyl(triphenyl)phosphanium;4-methylbenzenesulfonate?
ethyl(triphenyl)phosphanium;4-methylbenzenesulfonate has a molecular weight of 462.55 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(triphenyl)phosphanium;4-methylbenzenesulfonate is sourced from PubChem (CID 11225020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).