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

C4H12NO7S- — CID 164511509

IUPAC[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium 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)/p-1
InChIKeyAXRFNWFXORHARM-UHFFFAOYSA-M
MW218.21 g/mol
LogP-4.39
Rot. Bonds3

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

[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium sulfate (PubChem CID 164511509) has the molecular formula C4H12NO7S- and a molecular weight of 218.21 g/mol. Its IUPAC name is [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium sulfate.

Molecular Properties

Compound Name[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium sulfate
PubChem CID164511509
Molecular FormulaC4H12NO7S-
Molecular Weight218.21 g/mol
Exact Mass218.03
IUPAC Name[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium 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)/p-1
InChIKeyAXRFNWFXORHARM-UHFFFAOYSA-M
XLogP-4.39
TPSA168.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-4.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 sulfate?
The IUPAC name of [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium sulfate (CID 164511509) is [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium sulfate.
What is the SMILES notation for [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium sulfate?
The canonical SMILES for [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium 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 sulfate?
The InChIKey is AXRFNWFXORHARM-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium sulfate?
[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium sulfate has a molecular weight of 218.21 g/mol, XLogP of -4.39, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azanium sulfate is sourced from PubChem (CID 164511509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).