propane-1-sulfonate;triethylazanium

C9H23NO3S — CID 19774869

IUPACpropane-1-sulfonate;triethylazanium
SMILESCCCS(=O)(=O)[O-].CC[NH+](CC)CC
InChIInChI=1S/C6H15N.C3H8O3S/c1-4-7(5-2)6-3;1-2-3-7(4,5)6/h4-6H2,1-3H3;2-3H2,1H3,(H,4,5,6)
InChIKeyZMBMJGUGOYKRCX-UHFFFAOYSA-N
MW225.35 g/mol
LogP-0.13
Rot. Bonds5

About propane-1-sulfonate;triethylazanium

propane-1-sulfonate;triethylazanium (PubChem CID 19774869) has the molecular formula C9H23NO3S and a molecular weight of 225.35 g/mol. Its IUPAC name is propane-1-sulfonate;triethylazanium.

Molecular Properties

Compound Namepropane-1-sulfonate;triethylazanium
PubChem CID19774869
Molecular FormulaC9H23NO3S
Molecular Weight225.35 g/mol
Exact Mass225.14
IUPAC Namepropane-1-sulfonate;triethylazanium
SMILESCCCS(=O)(=O)[O-].CC[NH+](CC)CC
InChIInChI=1S/C6H15N.C3H8O3S/c1-4-7(5-2)6-3;1-2-3-7(4,5)6/h4-6H2,1-3H3;2-3H2,1H3,(H,4,5,6)
InChIKeyZMBMJGUGOYKRCX-UHFFFAOYSA-N
XLogP-0.13
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.35
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propane-1-sulfonate;triethylazanium?
The IUPAC name of propane-1-sulfonate;triethylazanium (CID 19774869) is propane-1-sulfonate;triethylazanium.
What is the SMILES notation for propane-1-sulfonate;triethylazanium?
The canonical SMILES for propane-1-sulfonate;triethylazanium is CCCS(=O)(=O)[O-].CC[NH+](CC)CC.
What is the InChIKey of propane-1-sulfonate;triethylazanium?
The InChIKey is ZMBMJGUGOYKRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C3H8O3S/c1-4-7(5-2)6-3;1-2-3-7(4,5)6/h4-6H2,1-3H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of propane-1-sulfonate;triethylazanium?
propane-1-sulfonate;triethylazanium has a molecular weight of 225.35 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1-sulfonate;triethylazanium is sourced from PubChem (CID 19774869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).