2-(trimethylazaniumyl)propane-1-sulfonate

C6H15NO3S — CID 13351078

IUPAC2-(trimethylazaniumyl)propane-1-sulfonate
SMILESCC(CS(=O)(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C6H15NO3S/c1-6(7(2,3)4)5-11(8,9)10/h6H,5H2,1-4H3
InChIKeyVKURXKSNBZCDCE-UHFFFAOYSA-N
MW181.26 g/mol
LogP-0.37
Rot. Bonds3

About 2-(trimethylazaniumyl)propane-1-sulfonate

2-(trimethylazaniumyl)propane-1-sulfonate (PubChem CID 13351078) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-(trimethylazaniumyl)propane-1-sulfonate.

Molecular Properties

Compound Name2-(trimethylazaniumyl)propane-1-sulfonate
PubChem CID13351078
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name2-(trimethylazaniumyl)propane-1-sulfonate
SMILESCC(CS(=O)(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C6H15NO3S/c1-6(7(2,3)4)5-11(8,9)10/h6H,5H2,1-4H3
InChIKeyVKURXKSNBZCDCE-UHFFFAOYSA-N
XLogP-0.37
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 5-0.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trimethylazaniumyl)propane-1-sulfonate?
The IUPAC name of 2-(trimethylazaniumyl)propane-1-sulfonate (CID 13351078) is 2-(trimethylazaniumyl)propane-1-sulfonate.
What is the SMILES notation for 2-(trimethylazaniumyl)propane-1-sulfonate?
The canonical SMILES for 2-(trimethylazaniumyl)propane-1-sulfonate is CC(CS(=O)(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 2-(trimethylazaniumyl)propane-1-sulfonate?
The InChIKey is VKURXKSNBZCDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-6(7(2,3)4)5-11(8,9)10/h6H,5H2,1-4H3.
What are the key properties of 2-(trimethylazaniumyl)propane-1-sulfonate?
2-(trimethylazaniumyl)propane-1-sulfonate has a molecular weight of 181.26 g/mol, XLogP of -0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trimethylazaniumyl)propane-1-sulfonate is sourced from PubChem (CID 13351078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).