[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium;hydrogen sulfate

C4H13NO7S — CID 44722141

IUPAC[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium;hydrogen sulfate
SMILESO=S(=O)([O-])O.[NH3+]C(CO)(CO)CO
InChIInChI=1S/C4H11NO3.H2O4S/c5-4(1-6,2-7)3-8;1-5(2,3)4/h6-8H,1-3,5H2;(H2,1,2,3,4)
InChIKeyAXRFNWFXORHARM-UHFFFAOYSA-N
MW219.21 g/mol
LogP-4.05
Rot. Bonds3

About [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium;hydrogen sulfate

[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium;hydrogen sulfate (PubChem CID 44722141) has the molecular formula C4H13NO7S and a molecular weight of 219.21 g/mol. Its IUPAC name is [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium;hydrogen sulfate.

Molecular Properties

Compound Name[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium;hydrogen sulfate
PubChem CID44722141
Molecular FormulaC4H13NO7S
Molecular Weight219.21 g/mol
Exact Mass219.04
IUPAC Name[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium;hydrogen sulfate
SMILESO=S(=O)([O-])O.[NH3+]C(CO)(CO)CO
InChIInChI=1S/C4H11NO3.H2O4S/c5-4(1-6,2-7)3-8;1-5(2,3)4/h6-8H,1-3,5H2;(H2,1,2,3,4)
InChIKeyAXRFNWFXORHARM-UHFFFAOYSA-N
XLogP-4.05
TPSA165.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 5-4.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium;hydrogen sulfate?
The IUPAC name of [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium;hydrogen sulfate (CID 44722141) is [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium;hydrogen sulfate.
What is the SMILES notation for [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium;hydrogen sulfate?
The canonical SMILES for [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium;hydrogen sulfate is O=S(=O)([O-])O.[NH3+]C(CO)(CO)CO.
What is the InChIKey of [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium;hydrogen sulfate?
The InChIKey is AXRFNWFXORHARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3.H2O4S/c5-4(1-6,2-7)3-8;1-5(2,3)4/h6-8H,1-3,5H2;(H2,1,2,3,4).
What are the key properties of [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium;hydrogen sulfate?
[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium;hydrogen sulfate has a molecular weight of 219.21 g/mol, XLogP of -4.05, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium;hydrogen sulfate is sourced from PubChem (CID 44722141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).