sodium 3-triphenylphosphaniumylbenzenesulfonate

C24H19NaO3PS+ — CID 102467828

IUPACsodium 3-triphenylphosphaniumylbenzenesulfonate
SMILESO=S(=O)([O-])c1cccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Na+]
InChIInChI=1S/C24H19O3PS.Na/c25-29(26,27)24-18-10-17-23(19-24)28(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;/h1-19H;/q;+1
InChIKeyRBYWVJNRHLOILJ-UHFFFAOYSA-N
MW441.44 g/mol
LogP0.21
Rot. Bonds5

About sodium 3-triphenylphosphaniumylbenzenesulfonate

sodium 3-triphenylphosphaniumylbenzenesulfonate (PubChem CID 102467828) has the molecular formula C24H19NaO3PS+ and a molecular weight of 441.44 g/mol. Its IUPAC name is sodium 3-triphenylphosphaniumylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3-triphenylphosphaniumylbenzenesulfonate
PubChem CID102467828
Molecular FormulaC24H19NaO3PS+
Molecular Weight441.44 g/mol
Exact Mass441.07
IUPAC Namesodium 3-triphenylphosphaniumylbenzenesulfonate
SMILESO=S(=O)([O-])c1cccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Na+]
InChIInChI=1S/C24H19O3PS.Na/c25-29(26,27)24-18-10-17-23(19-24)28(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;/h1-19H;/q;+1
InChIKeyRBYWVJNRHLOILJ-UHFFFAOYSA-N
XLogP0.21
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 50.21
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

sodium;benzenesulfonate;hydrate
CID 23670746
dodecasodium;dodecakis(3-diphenylphosphanylbenzenesulfonate);gold;hexakis(gold(1+));hexachloride
CID 134159217
4-ethenylbenzenesulfonate;tetraphenylphosphanium
CID 87934174
disodium;3-[phenyl-[3-[phenyl-(3-sulfonatophenyl)phosphanyl]butan-2-yl]phosphanyl]benzenesulfonate
CID 14647533
sodium;3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate;hydrobromide
CID 158929034
aluminum;benzene;benzenesulfonate
CID 174875104
benzenesulfonate;thorium(4+)
CID 158251260
benzenesulfonate;cadmium(2+)
CID 22604243
3-[(2-methoxy-2-oxoethyl)-diphenylphosphaniumyl]benzenesulfonate
CID 25137222
trisodium;3-[[(E)-but-2-enyl]-bis(3-sulfonatophenyl)phosphaniumyl]benzenesulfonate
CID 102596450
sodium 3-methylbenzenesulfonate
CID 23684709
benzene;benzenesulfonate;ethane
CID 157453988

Frequently Asked Questions

What is the IUPAC name of sodium 3-triphenylphosphaniumylbenzenesulfonate?
The IUPAC name of sodium 3-triphenylphosphaniumylbenzenesulfonate (CID 102467828) is sodium 3-triphenylphosphaniumylbenzenesulfonate.
What is the SMILES notation for sodium 3-triphenylphosphaniumylbenzenesulfonate?
The canonical SMILES for sodium 3-triphenylphosphaniumylbenzenesulfonate is O=S(=O)([O-])c1cccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Na+].
What is the InChIKey of sodium 3-triphenylphosphaniumylbenzenesulfonate?
The InChIKey is RBYWVJNRHLOILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19O3PS.Na/c25-29(26,27)24-18-10-17-23(19-24)28(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;/h1-19H;/q;+1.
What are the key properties of sodium 3-triphenylphosphaniumylbenzenesulfonate?
sodium 3-triphenylphosphaniumylbenzenesulfonate has a molecular weight of 441.44 g/mol, XLogP of 0.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-triphenylphosphaniumylbenzenesulfonate is sourced from PubChem (CID 102467828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).