azanium prop-2-ene-1-sulfonate

C3H9NO3S — CID 3014573

IUPACazanium prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C3H6O3S.H3N/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);1H3
InChIKeyURDBDUGGLGARJQ-UHFFFAOYSA-N
MW139.18 g/mol
LogP0.09
Rot. Bonds2

About azanium prop-2-ene-1-sulfonate

azanium prop-2-ene-1-sulfonate (PubChem CID 3014573) has the molecular formula C3H9NO3S and a molecular weight of 139.18 g/mol. Its IUPAC name is azanium prop-2-ene-1-sulfonate.

Molecular Properties

Compound Nameazanium prop-2-ene-1-sulfonate
PubChem CID3014573
Molecular FormulaC3H9NO3S
Molecular Weight139.18 g/mol
Exact Mass139.03
IUPAC Nameazanium prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C3H6O3S.H3N/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);1H3
InChIKeyURDBDUGGLGARJQ-UHFFFAOYSA-N
XLogP0.09
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azanium prop-2-ene-1-sulfonate?
The IUPAC name of azanium prop-2-ene-1-sulfonate (CID 3014573) is azanium prop-2-ene-1-sulfonate.
What is the SMILES notation for azanium prop-2-ene-1-sulfonate?
The canonical SMILES for azanium prop-2-ene-1-sulfonate is C=CCS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium prop-2-ene-1-sulfonate?
The InChIKey is URDBDUGGLGARJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3S.H3N/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);1H3.
What are the key properties of azanium prop-2-ene-1-sulfonate?
azanium prop-2-ene-1-sulfonate has a molecular weight of 139.18 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium prop-2-ene-1-sulfonate is sourced from PubChem (CID 3014573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).