1-[dimethyl(sulfonato)azaniumyl]propane

C5H13NO3S — CID 12914630

IUPAC1-[dimethyl(sulfonato)azaniumyl]propane
SMILESCCC[N+](C)(C)S(=O)(=O)[O-]
InChIInChI=1S/C5H13NO3S/c1-4-5-6(2,3)10(7,8)9/h4-5H2,1-3H3
InChIKeyVYWNNMWQUFDSLD-UHFFFAOYSA-N
MW167.23 g/mol
LogP-0.07
Rot. Bonds3

About 1-[dimethyl(sulfonato)azaniumyl]propane

1-[dimethyl(sulfonato)azaniumyl]propane (PubChem CID 12914630) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is 1-[dimethyl(sulfonato)azaniumyl]propane.

Molecular Properties

Compound Name1-[dimethyl(sulfonato)azaniumyl]propane
PubChem CID12914630
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Name1-[dimethyl(sulfonato)azaniumyl]propane
SMILESCCC[N+](C)(C)S(=O)(=O)[O-]
InChIInChI=1S/C5H13NO3S/c1-4-5-6(2,3)10(7,8)9/h4-5H2,1-3H3
InChIKeyVYWNNMWQUFDSLD-UHFFFAOYSA-N
XLogP-0.07
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 5-0.07
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 1-[dimethyl(sulfonato)azaniumyl]propane?
The IUPAC name of 1-[dimethyl(sulfonato)azaniumyl]propane (CID 12914630) is 1-[dimethyl(sulfonato)azaniumyl]propane.
What is the SMILES notation for 1-[dimethyl(sulfonato)azaniumyl]propane?
The canonical SMILES for 1-[dimethyl(sulfonato)azaniumyl]propane is CCC[N+](C)(C)S(=O)(=O)[O-].
What is the InChIKey of 1-[dimethyl(sulfonato)azaniumyl]propane?
The InChIKey is VYWNNMWQUFDSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-4-5-6(2,3)10(7,8)9/h4-5H2,1-3H3.
What are the key properties of 1-[dimethyl(sulfonato)azaniumyl]propane?
1-[dimethyl(sulfonato)azaniumyl]propane has a molecular weight of 167.23 g/mol, XLogP of -0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dimethyl(sulfonato)azaniumyl]propane is sourced from PubChem (CID 12914630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).