propane-1-sulfonate;tetramethylazanium

C7H19NO3S — CID 87092541

IUPACpropane-1-sulfonate;tetramethylazanium
SMILESCCCS(=O)(=O)[O-].C[N+](C)(C)C
InChIInChI=1S/C4H12N.C3H8O3S/c1-5(2,3)4;1-2-3-7(4,5)6/h1-4H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1
InChIKeyVYTDODYLDLXYQA-UHFFFAOYSA-M
MW197.30 g/mol
LogP0.26
Rot. Bonds2

About propane-1-sulfonate;tetramethylazanium

propane-1-sulfonate;tetramethylazanium (PubChem CID 87092541) has the molecular formula C7H19NO3S and a molecular weight of 197.30 g/mol. Its IUPAC name is propane-1-sulfonate;tetramethylazanium.

Molecular Properties

Compound Namepropane-1-sulfonate;tetramethylazanium
PubChem CID87092541
Molecular FormulaC7H19NO3S
Molecular Weight197.30 g/mol
Exact Mass197.11
IUPAC Namepropane-1-sulfonate;tetramethylazanium
SMILESCCCS(=O)(=O)[O-].C[N+](C)(C)C
InChIInChI=1S/C4H12N.C3H8O3S/c1-5(2,3)4;1-2-3-7(4,5)6/h1-4H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1
InChIKeyVYTDODYLDLXYQA-UHFFFAOYSA-M
XLogP0.26
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze propane-1-sulfonate;tetramethylazanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propane-1-sulfonate;tetramethylazanium?
The IUPAC name of propane-1-sulfonate;tetramethylazanium (CID 87092541) is propane-1-sulfonate;tetramethylazanium.
What is the SMILES notation for propane-1-sulfonate;tetramethylazanium?
The canonical SMILES for propane-1-sulfonate;tetramethylazanium is CCCS(=O)(=O)[O-].C[N+](C)(C)C.
What is the InChIKey of propane-1-sulfonate;tetramethylazanium?
The InChIKey is VYTDODYLDLXYQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H12N.C3H8O3S/c1-5(2,3)4;1-2-3-7(4,5)6/h1-4H3;2-3H2,1H3,(H,4,5,6)/q+1;/p-1.
What are the key properties of propane-1-sulfonate;tetramethylazanium?
propane-1-sulfonate;tetramethylazanium has a molecular weight of 197.30 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1-sulfonate;tetramethylazanium is sourced from PubChem (CID 87092541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).