[(2S)-2,3-dihydroxypropyl]azanium;hydrogen sulfate

C3H11NO6S — CID 11106125

IUPAC[(2S)-2,3-dihydroxypropyl]azanium;hydrogen sulfate
SMILESO=S(=O)([O-])O.[NH3+]C[C@H](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)/t3-;/m0./s1
InChIKeyLWSBHZZYVWIYLG-DFWYDOINSA-N
MW189.19 g/mol
LogP-3.41
Rot. Bonds2

About [(2S)-2,3-dihydroxypropyl]azanium;hydrogen sulfate

[(2S)-2,3-dihydroxypropyl]azanium;hydrogen sulfate (PubChem CID 11106125) has the molecular formula C3H11NO6S and a molecular weight of 189.19 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl]azanium;hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl]azanium;hydrogen sulfate
PubChem CID11106125
Molecular FormulaC3H11NO6S
Molecular Weight189.19 g/mol
Exact Mass189.03
IUPAC Name[(2S)-2,3-dihydroxypropyl]azanium;hydrogen sulfate
SMILESO=S(=O)([O-])O.[NH3+]C[C@H](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)/t3-;/m0./s1
InChIKeyLWSBHZZYVWIYLG-DFWYDOINSA-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 [(2S)-2,3-dihydroxypropyl]azanium;hydrogen sulfate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl]azanium;hydrogen sulfate (CID 11106125) is [(2S)-2,3-dihydroxypropyl]azanium;hydrogen sulfate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl]azanium;hydrogen sulfate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl]azanium;hydrogen sulfate is O=S(=O)([O-])O.[NH3+]C[C@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl]azanium;hydrogen sulfate?
The InChIKey is LWSBHZZYVWIYLG-DFWYDOINSA-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)/t3-;/m0./s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl]azanium;hydrogen sulfate?
[(2S)-2,3-dihydroxypropyl]azanium;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 [(2S)-2,3-dihydroxypropyl]azanium;hydrogen sulfate is sourced from PubChem (CID 11106125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).