pentane-1-sulfonate;tributylazanium

C17H39NO3S — CID 134881048

IUPACpentane-1-sulfonate;tributylazanium
SMILESCCCCCS(=O)(=O)[O-].CCCC[NH+](CCCC)CCCC
InChIInChI=1S/C12H27N.C5H12O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-2-3-4-5-9(6,7)8/h4-12H2,1-3H3;2-5H2,1H3,(H,6,7,8)
InChIKeyBDFRACIAWJHARC-UHFFFAOYSA-N
MW337.57 g/mol
LogP2.99
Rot. Bonds13

About pentane-1-sulfonate;tributylazanium

pentane-1-sulfonate;tributylazanium (PubChem CID 134881048) has the molecular formula C17H39NO3S and a molecular weight of 337.57 g/mol. Its IUPAC name is pentane-1-sulfonate;tributylazanium.

Molecular Properties

Compound Namepentane-1-sulfonate;tributylazanium
PubChem CID134881048
Molecular FormulaC17H39NO3S
Molecular Weight337.57 g/mol
Exact Mass337.27
IUPAC Namepentane-1-sulfonate;tributylazanium
SMILESCCCCCS(=O)(=O)[O-].CCCC[NH+](CCCC)CCCC
InChIInChI=1S/C12H27N.C5H12O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-2-3-4-5-9(6,7)8/h4-12H2,1-3H3;2-5H2,1H3,(H,6,7,8)
InChIKeyBDFRACIAWJHARC-UHFFFAOYSA-N
XLogP2.99
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentane-1-sulfonate;tributylazanium?
The IUPAC name of pentane-1-sulfonate;tributylazanium (CID 134881048) is pentane-1-sulfonate;tributylazanium.
What is the SMILES notation for pentane-1-sulfonate;tributylazanium?
The canonical SMILES for pentane-1-sulfonate;tributylazanium is CCCCCS(=O)(=O)[O-].CCCC[NH+](CCCC)CCCC.
What is the InChIKey of pentane-1-sulfonate;tributylazanium?
The InChIKey is BDFRACIAWJHARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C5H12O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-2-3-4-5-9(6,7)8/h4-12H2,1-3H3;2-5H2,1H3,(H,6,7,8).
What are the key properties of pentane-1-sulfonate;tributylazanium?
pentane-1-sulfonate;tributylazanium has a molecular weight of 337.57 g/mol, XLogP of 2.99, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1-sulfonate;tributylazanium is sourced from PubChem (CID 134881048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).