butyl(triphenyl)phosphanium;4-methylbenzenesulfonate

C29H31O3PS — CID 11049252

IUPACbutyl(triphenyl)phosphanium;4-methylbenzenesulfonate
SMILESCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H24P.C7H8O3S/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-6-2-4-7(5-3-6)11(8,9)10/h4-18H,2-3,19H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyAFKNKEXXHXFBGF-UHFFFAOYSA-M
MW490.61 g/mol
LogP5.68
Rot. Bonds7

About butyl(triphenyl)phosphanium;4-methylbenzenesulfonate

butyl(triphenyl)phosphanium;4-methylbenzenesulfonate (PubChem CID 11049252) has the molecular formula C29H31O3PS and a molecular weight of 490.61 g/mol. Its IUPAC name is butyl(triphenyl)phosphanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namebutyl(triphenyl)phosphanium;4-methylbenzenesulfonate
PubChem CID11049252
Molecular FormulaC29H31O3PS
Molecular Weight490.61 g/mol
Exact Mass490.17
IUPAC Namebutyl(triphenyl)phosphanium;4-methylbenzenesulfonate
SMILESCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H24P.C7H8O3S/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-6-2-4-7(5-3-6)11(8,9)10/h4-18H,2-3,19H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyAFKNKEXXHXFBGF-UHFFFAOYSA-M
XLogP5.68
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.68
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 butyl(triphenyl)phosphanium;4-methylbenzenesulfonate?
The IUPAC name of butyl(triphenyl)phosphanium;4-methylbenzenesulfonate (CID 11049252) is butyl(triphenyl)phosphanium;4-methylbenzenesulfonate.
What is the SMILES notation for butyl(triphenyl)phosphanium;4-methylbenzenesulfonate?
The canonical SMILES for butyl(triphenyl)phosphanium;4-methylbenzenesulfonate is CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of butyl(triphenyl)phosphanium;4-methylbenzenesulfonate?
The InChIKey is AFKNKEXXHXFBGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24P.C7H8O3S/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-6-2-4-7(5-3-6)11(8,9)10/h4-18H,2-3,19H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of butyl(triphenyl)phosphanium;4-methylbenzenesulfonate?
butyl(triphenyl)phosphanium;4-methylbenzenesulfonate has a molecular weight of 490.61 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(triphenyl)phosphanium;4-methylbenzenesulfonate is sourced from PubChem (CID 11049252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).