3-azaniumylpropane-1-sulfonate

C3H9NO3S — CID 6991996

IUPAC3-azaniumylpropane-1-sulfonate
SMILES[NH3+]CCCS(=O)(=O)[O-]
InChIInChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)
InChIKeySNKZJIOFVMKAOJ-UHFFFAOYSA-N
MW139.18 g/mol
LogP-1.84
Rot. Bonds3

About 3-azaniumylpropane-1-sulfonate

3-azaniumylpropane-1-sulfonate (PubChem CID 6991996) has the molecular formula C3H9NO3S and a molecular weight of 139.18 g/mol. Its IUPAC name is 3-azaniumylpropane-1-sulfonate.

Molecular Properties

Compound Name3-azaniumylpropane-1-sulfonate
PubChem CID6991996
Molecular FormulaC3H9NO3S
Molecular Weight139.18 g/mol
Exact Mass139.03
IUPAC Name3-azaniumylpropane-1-sulfonate
SMILES[NH3+]CCCS(=O)(=O)[O-]
InChIInChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)
InChIKeySNKZJIOFVMKAOJ-UHFFFAOYSA-N
XLogP-1.84
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 5-1.84
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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Frequently Asked Questions

What is the IUPAC name of 3-azaniumylpropane-1-sulfonate?
The IUPAC name of 3-azaniumylpropane-1-sulfonate (CID 6991996) is 3-azaniumylpropane-1-sulfonate.
What is the SMILES notation for 3-azaniumylpropane-1-sulfonate?
The canonical SMILES for 3-azaniumylpropane-1-sulfonate is [NH3+]CCCS(=O)(=O)[O-].
What is the InChIKey of 3-azaniumylpropane-1-sulfonate?
The InChIKey is SNKZJIOFVMKAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7).
What are the key properties of 3-azaniumylpropane-1-sulfonate?
3-azaniumylpropane-1-sulfonate has a molecular weight of 139.18 g/mol, XLogP of -1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaniumylpropane-1-sulfonate is sourced from PubChem (CID 6991996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).