propane-1-sulfonate;propylazanium

C6H17NO3S — CID 18920642

IUPACpropane-1-sulfonate;propylazanium
SMILESCCCS(=O)(=O)[O-].CCC[NH3+]
InChIInChI=1S/C3H9N.C3H8O3S/c1-2-3-4;1-2-3-7(4,5)6/h2-4H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyYFHIKONGZDBOMY-UHFFFAOYSA-N
MW183.27 g/mol
LogP-0.42
Rot. Bonds3

About propane-1-sulfonate;propylazanium

propane-1-sulfonate;propylazanium (PubChem CID 18920642) has the molecular formula C6H17NO3S and a molecular weight of 183.27 g/mol. Its IUPAC name is propane-1-sulfonate;propylazanium.

Molecular Properties

Compound Namepropane-1-sulfonate;propylazanium
PubChem CID18920642
Molecular FormulaC6H17NO3S
Molecular Weight183.27 g/mol
Exact Mass183.09
IUPAC Namepropane-1-sulfonate;propylazanium
SMILESCCCS(=O)(=O)[O-].CCC[NH3+]
InChIInChI=1S/C3H9N.C3H8O3S/c1-2-3-4;1-2-3-7(4,5)6/h2-4H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyYFHIKONGZDBOMY-UHFFFAOYSA-N
XLogP-0.42
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 5-0.42
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

Tramiprosate Sodium
CID 23663660
3-Azaniumylpropane-1-sulfonate
CID 6991996
3-(Methylsulfonyl)propan-1-amine
CID 21949286
3-(Methanesulfonylsulfanyl)propan-1-amine
CID 2735412
1-Amino-1-butanesulfonic acid
CID 344577
3-Aminopropane-1-sulfonate
CID 3578030
4-amino-N-methylbutane-1-sulfonamide
CID 61456555
2-Methanesulfonylpropan-1-amine
CID 54446112
4-Aminobutanesulfonic acid
CID 3014806
2-Amino-1-butanesulfonic acid
CID 222929
N-ethylethane-1-sulfonamide
CID 3302035
2-(Ethanesulfonyl)ethan-1-amine
CID 21217861

Frequently Asked Questions

What is the IUPAC name of propane-1-sulfonate;propylazanium?
The IUPAC name of propane-1-sulfonate;propylazanium (CID 18920642) is propane-1-sulfonate;propylazanium.
What is the SMILES notation for propane-1-sulfonate;propylazanium?
The canonical SMILES for propane-1-sulfonate;propylazanium is CCCS(=O)(=O)[O-].CCC[NH3+].
What is the InChIKey of propane-1-sulfonate;propylazanium?
The InChIKey is YFHIKONGZDBOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N.C3H8O3S/c1-2-3-4;1-2-3-7(4,5)6/h2-4H2,1H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of propane-1-sulfonate;propylazanium?
propane-1-sulfonate;propylazanium has a molecular weight of 183.27 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1-sulfonate;propylazanium is sourced from PubChem (CID 18920642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).