3-azaniumyl-2-hydroxypropane-1-sulfonate

C3H9NO4S — CID 5239185

IUPAC3-azaniumyl-2-hydroxypropane-1-sulfonate
SMILES[NH3+]CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C3H9NO4S/c4-1-3(5)2-9(6,7)8/h3,5H,1-2,4H2,(H,6,7,8)
InChIKeyBZVKOCJZTCLEMW-UHFFFAOYSA-N
MW155.17 g/mol
LogP-2.87
Rot. Bonds3

About 3-azaniumyl-2-hydroxypropane-1-sulfonate

3-azaniumyl-2-hydroxypropane-1-sulfonate (PubChem CID 5239185) has the molecular formula C3H9NO4S and a molecular weight of 155.17 g/mol. Its IUPAC name is 3-azaniumyl-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-azaniumyl-2-hydroxypropane-1-sulfonate
PubChem CID5239185
Molecular FormulaC3H9NO4S
Molecular Weight155.17 g/mol
Exact Mass155.03
IUPAC Name3-azaniumyl-2-hydroxypropane-1-sulfonate
SMILES[NH3+]CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C3H9NO4S/c4-1-3(5)2-9(6,7)8/h3,5H,1-2,4H2,(H,6,7,8)
InChIKeyBZVKOCJZTCLEMW-UHFFFAOYSA-N
XLogP-2.87
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 5-2.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-azaniumyl-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-azaniumyl-2-hydroxypropane-1-sulfonate (CID 5239185) is 3-azaniumyl-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-azaniumyl-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-azaniumyl-2-hydroxypropane-1-sulfonate is [NH3+]CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-azaniumyl-2-hydroxypropane-1-sulfonate?
The InChIKey is BZVKOCJZTCLEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO4S/c4-1-3(5)2-9(6,7)8/h3,5H,1-2,4H2,(H,6,7,8).
What are the key properties of 3-azaniumyl-2-hydroxypropane-1-sulfonate?
3-azaniumyl-2-hydroxypropane-1-sulfonate has a molecular weight of 155.17 g/mol, XLogP of -2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaniumyl-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 5239185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).