4-triphenylphosphaniumylbutane-1-sulfonate

C22H23O3PS — CID 11440922

IUPAC4-triphenylphosphaniumylbutane-1-sulfonate
SMILESO=S(=O)([O-])CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2
InChIKeyRKQKXPDRWYNUGZ-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.31
Rot. Bonds8

About 4-triphenylphosphaniumylbutane-1-sulfonate

4-triphenylphosphaniumylbutane-1-sulfonate (PubChem CID 11440922) has the molecular formula C22H23O3PS and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-triphenylphosphaniumylbutane-1-sulfonate.

Molecular Properties

Compound Name4-triphenylphosphaniumylbutane-1-sulfonate
PubChem CID11440922
Molecular FormulaC22H23O3PS
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name4-triphenylphosphaniumylbutane-1-sulfonate
SMILESO=S(=O)([O-])CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2
InChIKeyRKQKXPDRWYNUGZ-UHFFFAOYSA-N
XLogP3.31
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 4-triphenylphosphaniumylbutane-1-sulfonate?
The IUPAC name of 4-triphenylphosphaniumylbutane-1-sulfonate (CID 11440922) is 4-triphenylphosphaniumylbutane-1-sulfonate.
What is the SMILES notation for 4-triphenylphosphaniumylbutane-1-sulfonate?
The canonical SMILES for 4-triphenylphosphaniumylbutane-1-sulfonate is O=S(=O)([O-])CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-triphenylphosphaniumylbutane-1-sulfonate?
The InChIKey is RKQKXPDRWYNUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2.
What are the key properties of 4-triphenylphosphaniumylbutane-1-sulfonate?
4-triphenylphosphaniumylbutane-1-sulfonate has a molecular weight of 398.46 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-triphenylphosphaniumylbutane-1-sulfonate is sourced from PubChem (CID 11440922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).