4-ethenylbenzenesulfonate;tetraphenylphosphanium

C32H27O3PS — CID 87934174

IUPAC4-ethenylbenzenesulfonate;tetraphenylphosphanium
SMILESC=Cc1ccc(S(=O)(=O)[O-])cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.C8H8O3S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-7-3-5-8(6-4-7)12(9,10)11/h1-20H;2-6H,1H2,(H,9,10,11)/q+1;/p-1
InChIKeyLKYXQCNKHKXTSF-UHFFFAOYSA-M
MW522.61 g/mol
LogP5.54
Rot. Bonds6

About 4-ethenylbenzenesulfonate;tetraphenylphosphanium

4-ethenylbenzenesulfonate;tetraphenylphosphanium (PubChem CID 87934174) has the molecular formula C32H27O3PS and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-ethenylbenzenesulfonate;tetraphenylphosphanium.

Molecular Properties

Compound Name4-ethenylbenzenesulfonate;tetraphenylphosphanium
PubChem CID87934174
Molecular FormulaC32H27O3PS
Molecular Weight522.61 g/mol
Exact Mass522.14
IUPAC Name4-ethenylbenzenesulfonate;tetraphenylphosphanium
SMILESC=Cc1ccc(S(=O)(=O)[O-])cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.C8H8O3S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-7-3-5-8(6-4-7)12(9,10)11/h1-20H;2-6H,1H2,(H,9,10,11)/q+1;/p-1
InChIKeyLKYXQCNKHKXTSF-UHFFFAOYSA-M
XLogP5.54
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.54
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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Related Compounds

Diphenyliodonium tosylate
CID 22723
Tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide
CID 57343192
(Diphenylphosphoryl)methyl 4-methylbenzenesulfonate
CID 2140140
3-(Triphenylphosphonio)propane-1-sulfonic acid tosylate
CID 11272910
(Diphenyl-lambda3-iodanyl) 4-methylbenzenesulfonate
CID 12566901
4-Methylbenzenesulfonate;(3-methylphenyl)-phenyliodanium
CID 11762388
4-Methylbenzenesulfonate;(2-methylphenyl)-phenyliodanium
CID 20044014
Benzenesulfonic acid, 4-dodecyl-, cerium(4+) salt, basic
CID 56843106
Triphenyl[phenyl(phenylmethanesulfonyl)methylidene]-lambda~5~-phosphane
CID 71365946
4-methyl-N-[2-[(4-methylphenyl)sulfonylimino-diphenyl-lambda5-phosphanyl]ethynyl-diphenyl-lambda5-phosphanylidene]benzenesulfonamide
CID 134875992
Butyl(triphenyl)phosphanium;4-methylbenzenesulfonate
CID 11049252
Ethyl(triphenyl)phosphanium;4-methylbenzenesulfonate
CID 11225020

Frequently Asked Questions

What is the IUPAC name of 4-ethenylbenzenesulfonate;tetraphenylphosphanium?
The IUPAC name of 4-ethenylbenzenesulfonate;tetraphenylphosphanium (CID 87934174) is 4-ethenylbenzenesulfonate;tetraphenylphosphanium.
What is the SMILES notation for 4-ethenylbenzenesulfonate;tetraphenylphosphanium?
The canonical SMILES for 4-ethenylbenzenesulfonate;tetraphenylphosphanium is C=Cc1ccc(S(=O)(=O)[O-])cc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-ethenylbenzenesulfonate;tetraphenylphosphanium?
The InChIKey is LKYXQCNKHKXTSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20P.C8H8O3S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-7-3-5-8(6-4-7)12(9,10)11/h1-20H;2-6H,1H2,(H,9,10,11)/q+1;/p-1.
What are the key properties of 4-ethenylbenzenesulfonate;tetraphenylphosphanium?
4-ethenylbenzenesulfonate;tetraphenylphosphanium has a molecular weight of 522.61 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylbenzenesulfonate;tetraphenylphosphanium is sourced from PubChem (CID 87934174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).