calcium amino sulfate

H4CaN2O8S2 — CID 175022802

IUPACcalcium amino sulfate
SMILESNOS(=O)(=O)[O-].NOS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/Ca.2H3NO4S/c;2*1-5-6(2,3)4/h;2*1H2,(H,2,3,4)/q+2;;/p-2
InChIKeyQCONHLXECWMCJE-UHFFFAOYSA-L
MW264.25 g/mol
LogP-3.71
Rot. Bonds2

About calcium amino sulfate

calcium amino sulfate (PubChem CID 175022802) has the molecular formula H4CaN2O8S2 and a molecular weight of 264.25 g/mol. Its IUPAC name is calcium amino sulfate.

Molecular Properties

Compound Namecalcium amino sulfate
PubChem CID175022802
Molecular FormulaH4CaN2O8S2
Molecular Weight264.25 g/mol
Exact Mass263.90
IUPAC Namecalcium amino sulfate
SMILESNOS(=O)(=O)[O-].NOS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/Ca.2H3NO4S/c;2*1-5-6(2,3)4/h;2*1H2,(H,2,3,4)/q+2;;/p-2
InChIKeyQCONHLXECWMCJE-UHFFFAOYSA-L
XLogP-3.71
TPSA184.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 5-3.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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dicalcium;sulfate
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CID 23513550
copper;hydrazine;sulfonato sulfate
CID 158083856
potassium;cyano sulfate;gold(1+)
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hydrazine sulfate
CID 10103185
CID 19900050
CID 19900050
calcium;nickel(2+);dihydroxide;sulfate
CID 174314287
azanium;scandium(3+);sulfate
CID 19900049
calcium;copper;sulfate
CID 173106977
calcium;sulfate;heptahydrate
CID 140700884

Frequently Asked Questions

What is the IUPAC name of calcium amino sulfate?
The IUPAC name of calcium amino sulfate (CID 175022802) is calcium amino sulfate.
What is the SMILES notation for calcium amino sulfate?
The canonical SMILES for calcium amino sulfate is NOS(=O)(=O)[O-].NOS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium amino sulfate?
The InChIKey is QCONHLXECWMCJE-UHFFFAOYSA-L. The full InChI is InChI=1S/Ca.2H3NO4S/c;2*1-5-6(2,3)4/h;2*1H2,(H,2,3,4)/q+2;;/p-2.
What are the key properties of calcium amino sulfate?
calcium amino sulfate has a molecular weight of 264.25 g/mol, XLogP of -3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium amino sulfate is sourced from PubChem (CID 175022802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).