butane-1-sulfonate;trihexyl(tetradecyl)phosphanium

C36H77O3PS — CID 122436788

IUPACbutane-1-sulfonate;trihexyl(tetradecyl)phosphanium
SMILESCCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CCCCS(=O)(=O)[O-]
InChIInChI=1S/C32H68P.C4H10O3S/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;1-2-3-4-8(5,6)7/h5-32H2,1-4H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1
InChIKeyGGABHACVLWMYEA-UHFFFAOYSA-M
MW621.05 g/mol
LogP12.78
Rot. Bonds31

About butane-1-sulfonate;trihexyl(tetradecyl)phosphanium

butane-1-sulfonate;trihexyl(tetradecyl)phosphanium (PubChem CID 122436788) has the molecular formula C36H77O3PS and a molecular weight of 621.05 g/mol. Its IUPAC name is butane-1-sulfonate;trihexyl(tetradecyl)phosphanium.

Molecular Properties

Compound Namebutane-1-sulfonate;trihexyl(tetradecyl)phosphanium
PubChem CID122436788
Molecular FormulaC36H77O3PS
Molecular Weight621.05 g/mol
Exact Mass620.53
IUPAC Namebutane-1-sulfonate;trihexyl(tetradecyl)phosphanium
SMILESCCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CCCCS(=O)(=O)[O-]
InChIInChI=1S/C32H68P.C4H10O3S/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;1-2-3-4-8(5,6)7/h5-32H2,1-4H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1
InChIKeyGGABHACVLWMYEA-UHFFFAOYSA-M
XLogP12.78
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.05
LogP ≤ 512.78
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

4-trioctylphosphaniumylbutane-1-sulfonate
CID 172738171
methanesulfonate;tributyl(octyl)phosphanium
CID 87573493
methanesulfonate;tributyl(hexadecyl)phosphanium
CID 86070660
lithium hexane-1-sulfonate
CID 87141758
CID 21277428
CID 21277428
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
lithium butane-1-sulfonate
CID 23684871
potassium undecane-1-sulfonate
CID 23711356
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonate;trihexyl(tetradecyl)phosphanium?
The IUPAC name of butane-1-sulfonate;trihexyl(tetradecyl)phosphanium (CID 122436788) is butane-1-sulfonate;trihexyl(tetradecyl)phosphanium.
What is the SMILES notation for butane-1-sulfonate;trihexyl(tetradecyl)phosphanium?
The canonical SMILES for butane-1-sulfonate;trihexyl(tetradecyl)phosphanium is CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.CCCCS(=O)(=O)[O-].
What is the InChIKey of butane-1-sulfonate;trihexyl(tetradecyl)phosphanium?
The InChIKey is GGABHACVLWMYEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H68P.C4H10O3S/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;1-2-3-4-8(5,6)7/h5-32H2,1-4H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1.
What are the key properties of butane-1-sulfonate;trihexyl(tetradecyl)phosphanium?
butane-1-sulfonate;trihexyl(tetradecyl)phosphanium has a molecular weight of 621.05 g/mol, XLogP of 12.78, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonate;trihexyl(tetradecyl)phosphanium is sourced from PubChem (CID 122436788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).