propane-1-sulfonate;trimethylazanium

C6H17NO3S — CID 19774868

IUPACpropane-1-sulfonate;trimethylazanium
SMILESCCCS(=O)(=O)[O-].C[NH+](C)C
InChIInChI=1S/C3H9N.C3H8O3S/c1-4(2)3;1-2-3-7(4,5)6/h1-3H3;2-3H2,1H3,(H,4,5,6)
InChIKeyAOCPHYTXIQMSCD-UHFFFAOYSA-N
MW183.27 g/mol
LogP-1.30
Rot. Bonds2

About propane-1-sulfonate;trimethylazanium

propane-1-sulfonate;trimethylazanium (PubChem CID 19774868) has the molecular formula C6H17NO3S and a molecular weight of 183.27 g/mol. Its IUPAC name is propane-1-sulfonate;trimethylazanium.

Molecular Properties

Compound Namepropane-1-sulfonate;trimethylazanium
PubChem CID19774868
Molecular FormulaC6H17NO3S
Molecular Weight183.27 g/mol
Exact Mass183.09
IUPAC Namepropane-1-sulfonate;trimethylazanium
SMILESCCCS(=O)(=O)[O-].C[NH+](C)C
InChIInChI=1S/C3H9N.C3H8O3S/c1-4(2)3;1-2-3-7(4,5)6/h1-3H3;2-3H2,1H3,(H,4,5,6)
InChIKeyAOCPHYTXIQMSCD-UHFFFAOYSA-N
XLogP-1.30
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 5-1.30
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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Related Compounds

Propylsulfonate dimethylammonium
CID 19978841
Ethyl(dimethyl)azanium;propane-1-sulfonate
CID 22926486
N-dimethyl-3-ammonio-1-propanesulfonate
CID 87069334
Tri-methylammonium-butane sulfonate
CID 129847760
Propane-1-sulfonate;triethylazanium
CID 19774869
Propane-1-sulfonate;tetramethylazanium
CID 87092541
Dimethyl(propyl)azanium;propane-1-sulfonate
CID 87228092
ethyl propane-1-sulfonate;N-methylmethanamine
CID 87529214
N-methylmethanamine;1-methylsulfonylpropane;hydrochloride
CID 87715398
N-methylmethanamine;pentane-1-sulfonic acid
CID 88314973
Trimethyl-[(propan-2-ylsulfonylamino)methyl]azanium
CID 89381514
Dimethylazanium;5-fluoropentane-1-sulfonate
CID 122480961

Frequently Asked Questions

What is the IUPAC name of propane-1-sulfonate;trimethylazanium?
The IUPAC name of propane-1-sulfonate;trimethylazanium (CID 19774868) is propane-1-sulfonate;trimethylazanium.
What is the SMILES notation for propane-1-sulfonate;trimethylazanium?
The canonical SMILES for propane-1-sulfonate;trimethylazanium is CCCS(=O)(=O)[O-].C[NH+](C)C.
What is the InChIKey of propane-1-sulfonate;trimethylazanium?
The InChIKey is AOCPHYTXIQMSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N.C3H8O3S/c1-4(2)3;1-2-3-7(4,5)6/h1-3H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of propane-1-sulfonate;trimethylazanium?
propane-1-sulfonate;trimethylazanium has a molecular weight of 183.27 g/mol, XLogP of -1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1-sulfonate;trimethylazanium is sourced from PubChem (CID 19774868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).