4-trioctylphosphaniumylbutane-1-sulfonate

C28H59O3PS — CID 172738171

IUPAC4-trioctylphosphaniumylbutane-1-sulfonate
SMILESCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C28H59O3PS/c1-4-7-10-13-16-19-24-32(25-20-17-14-11-8-5-2,26-21-18-15-12-9-6-3)27-22-23-28-33(29,30)31/h4-28H2,1-3H3
InChIKeyISOPHNINFYNQNR-UHFFFAOYSA-N
MW506.82 g/mol
LogP9.41
Rot. Bonds26

About 4-trioctylphosphaniumylbutane-1-sulfonate

4-trioctylphosphaniumylbutane-1-sulfonate (PubChem CID 172738171) has the molecular formula C28H59O3PS and a molecular weight of 506.82 g/mol. Its IUPAC name is 4-trioctylphosphaniumylbutane-1-sulfonate.

Molecular Properties

Compound Name4-trioctylphosphaniumylbutane-1-sulfonate
PubChem CID172738171
Molecular FormulaC28H59O3PS
Molecular Weight506.82 g/mol
Exact Mass506.39
IUPAC Name4-trioctylphosphaniumylbutane-1-sulfonate
SMILESCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C28H59O3PS/c1-4-7-10-13-16-19-24-32(25-20-17-14-11-8-5-2,26-21-18-15-12-9-6-3)27-22-23-28-33(29,30)31/h4-28H2,1-3H3
InChIKeyISOPHNINFYNQNR-UHFFFAOYSA-N
XLogP9.41
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 59.41
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'}

Analyze 4-trioctylphosphaniumylbutane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butane-1-sulfonate;trihexyl(tetradecyl)phosphanium
CID 122436788
silver pentadecane-1-sulfonate
CID 102573896
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver decane-1-sulfonate
CID 18615614
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
potassium tridecane-1-sulfonate
CID 23711351
sodium dodecane-1-sulfonate
CID 23665726
tris(dodecane-1-sulfonate);scandium(3+)
CID 11650744
zinc bis(tetradecane-1-sulfonate)
CID 139716467

Frequently Asked Questions

What is the IUPAC name of 4-trioctylphosphaniumylbutane-1-sulfonate?
The IUPAC name of 4-trioctylphosphaniumylbutane-1-sulfonate (CID 172738171) is 4-trioctylphosphaniumylbutane-1-sulfonate.
What is the SMILES notation for 4-trioctylphosphaniumylbutane-1-sulfonate?
The canonical SMILES for 4-trioctylphosphaniumylbutane-1-sulfonate is CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-trioctylphosphaniumylbutane-1-sulfonate?
The InChIKey is ISOPHNINFYNQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59O3PS/c1-4-7-10-13-16-19-24-32(25-20-17-14-11-8-5-2,26-21-18-15-12-9-6-3)27-22-23-28-33(29,30)31/h4-28H2,1-3H3.
What are the key properties of 4-trioctylphosphaniumylbutane-1-sulfonate?
4-trioctylphosphaniumylbutane-1-sulfonate has a molecular weight of 506.82 g/mol, XLogP of 9.41, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-trioctylphosphaniumylbutane-1-sulfonate is sourced from PubChem (CID 172738171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).