hydron;4-triphenylphosphaniumylbutane-1-sulfonate

C22H24O3PS+ — CID 101393310

IUPAChydron;4-triphenylphosphaniumylbutane-1-sulfonate
SMILESO=S(=O)([O-])CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[H+]
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/p+1
InChIKeyRKQKXPDRWYNUGZ-UHFFFAOYSA-O
MW399.47 g/mol
LogP3.42
Rot. Bonds8

About hydron;4-triphenylphosphaniumylbutane-1-sulfonate

hydron;4-triphenylphosphaniumylbutane-1-sulfonate (PubChem CID 101393310) has the molecular formula C22H24O3PS+ and a molecular weight of 399.47 g/mol. Its IUPAC name is hydron;4-triphenylphosphaniumylbutane-1-sulfonate.

Molecular Properties

Compound Namehydron;4-triphenylphosphaniumylbutane-1-sulfonate
PubChem CID101393310
Molecular FormulaC22H24O3PS+
Molecular Weight399.47 g/mol
Exact Mass399.12
IUPAC Namehydron;4-triphenylphosphaniumylbutane-1-sulfonate
SMILESO=S(=O)([O-])CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[H+]
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/p+1
InChIKeyRKQKXPDRWYNUGZ-UHFFFAOYSA-O
XLogP3.42
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.42
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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Related Compounds

methanesulfonate;triphenyl(4-sulfobutyl)phosphanium
CID 87060000
4-methylbenzenesulfonic acid;3-triphenylphosphaniumylpropane-1-sulfonate
CID 171374676
triphenyl(3-triphenylphosphaniumylpropyl)phosphanium;hydrobromide
CID 22210440
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate
CID 19831349
bis(tetraphenylboranuide);triphenyl(3-triphenylphosphaniumylpropyl)phosphanium
CID 87661840
6-phenyldodecane-1-sulfonate
CID 100958077
triphenyl(2-triphenylphosphaniumylethyl)phosphanium dibromide
CID 2785215
palladium;triphenyl(2-triphenylphosphaniumylethyl)phosphanium
CID 87290696
4-iodobutyl(triphenyl)phosphanium
CID 16760510
4-fluorobutyl(triphenyl)phosphanium
CID 21187191
4-hydrazinylbutyl(triphenyl)phosphanium
CID 89167956

Frequently Asked Questions

What is the IUPAC name of hydron;4-triphenylphosphaniumylbutane-1-sulfonate?
The IUPAC name of hydron;4-triphenylphosphaniumylbutane-1-sulfonate (CID 101393310) is hydron;4-triphenylphosphaniumylbutane-1-sulfonate.
What is the SMILES notation for hydron;4-triphenylphosphaniumylbutane-1-sulfonate?
The canonical SMILES for hydron;4-triphenylphosphaniumylbutane-1-sulfonate is O=S(=O)([O-])CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[H+].
What is the InChIKey of hydron;4-triphenylphosphaniumylbutane-1-sulfonate?
The InChIKey is RKQKXPDRWYNUGZ-UHFFFAOYSA-O. 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/p+1.
What are the key properties of hydron;4-triphenylphosphaniumylbutane-1-sulfonate?
hydron;4-triphenylphosphaniumylbutane-1-sulfonate has a molecular weight of 399.47 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;4-triphenylphosphaniumylbutane-1-sulfonate is sourced from PubChem (CID 101393310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).