2,3-dihydroxypropylazanium;hydrogen sulfate

C3H11NO6S — CID 85401120

IUPAC2,3-dihydroxypropylazanium;hydrogen sulfate
SMILESO=S(=O)([O-])O.[NH3+]CC(O)CO
InChIInChI=1S/C3H9NO2.H2O4S/c4-1-3(6)2-5;1-5(2,3)4/h3,5-6H,1-2,4H2;(H2,1,2,3,4)
InChIKeyLWSBHZZYVWIYLG-UHFFFAOYSA-N
MW189.19 g/mol
LogP-3.41
Rot. Bonds2

About 2,3-dihydroxypropylazanium;hydrogen sulfate

2,3-dihydroxypropylazanium;hydrogen sulfate (PubChem CID 85401120) has the molecular formula C3H11NO6S and a molecular weight of 189.19 g/mol. Its IUPAC name is 2,3-dihydroxypropylazanium;hydrogen sulfate.

Molecular Properties

Compound Name2,3-dihydroxypropylazanium;hydrogen sulfate
PubChem CID85401120
Molecular FormulaC3H11NO6S
Molecular Weight189.19 g/mol
Exact Mass189.03
IUPAC Name2,3-dihydroxypropylazanium;hydrogen sulfate
SMILESO=S(=O)([O-])O.[NH3+]CC(O)CO
InChIInChI=1S/C3H9NO2.H2O4S/c4-1-3(6)2-5;1-5(2,3)4/h3,5-6H,1-2,4H2;(H2,1,2,3,4)
InChIKeyLWSBHZZYVWIYLG-UHFFFAOYSA-N
XLogP-3.41
TPSA145.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 5-3.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropylazanium;hydrogen sulfate?
The IUPAC name of 2,3-dihydroxypropylazanium;hydrogen sulfate (CID 85401120) is 2,3-dihydroxypropylazanium;hydrogen sulfate.
What is the SMILES notation for 2,3-dihydroxypropylazanium;hydrogen sulfate?
The canonical SMILES for 2,3-dihydroxypropylazanium;hydrogen sulfate is O=S(=O)([O-])O.[NH3+]CC(O)CO.
What is the InChIKey of 2,3-dihydroxypropylazanium;hydrogen sulfate?
The InChIKey is LWSBHZZYVWIYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO2.H2O4S/c4-1-3(6)2-5;1-5(2,3)4/h3,5-6H,1-2,4H2;(H2,1,2,3,4).
What are the key properties of 2,3-dihydroxypropylazanium;hydrogen sulfate?
2,3-dihydroxypropylazanium;hydrogen sulfate has a molecular weight of 189.19 g/mol, XLogP of -3.41, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropylazanium;hydrogen sulfate is sourced from PubChem (CID 85401120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).