dicalcium sulfonatooxy sulfate

Ca2O16S4 — CID 159780487

IUPACdicalcium sulfonatooxy sulfate
SMILESO=S(=O)([O-])OOS(=O)(=O)[O-].O=S(=O)([O-])OOS(=O)(=O)[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2Ca.2H2O8S2/c;;2*1-9(2,3)7-8-10(4,5)6/h;;2*(H,1,2,3)(H,4,5,6)/q2*+2;;/p-4
InChIKeyNHHJEVOQZGSLEB-UHFFFAOYSA-J
MW464.41 g/mol
LogP-5.05
Rot. Bonds6

About dicalcium sulfonatooxy sulfate

dicalcium sulfonatooxy sulfate (PubChem CID 159780487) has the molecular formula Ca2O16S4 and a molecular weight of 464.41 g/mol. Its IUPAC name is dicalcium sulfonatooxy sulfate.

Molecular Properties

Compound Namedicalcium sulfonatooxy sulfate
PubChem CID159780487
Molecular FormulaCa2O16S4
Molecular Weight464.41 g/mol
Exact Mass463.73
IUPAC Namedicalcium sulfonatooxy sulfate
SMILESO=S(=O)([O-])OOS(=O)(=O)[O-].O=S(=O)([O-])OOS(=O)(=O)[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2Ca.2H2O8S2/c;;2*1-9(2,3)7-8-10(4,5)6/h;;2*(H,1,2,3)(H,4,5,6)/q2*+2;;/p-4
InChIKeyNHHJEVOQZGSLEB-UHFFFAOYSA-J
XLogP-5.05
TPSA265.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 5-5.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

strontium sulfonatooxy sulfate
CID 21114005
dipotassium;sulfonatooxy sulfate
CID 516926
lithium;potassium;sulfonatooxy sulfate
CID 175555490
bis(rubidium(1+));sulfonatooxy sulfate
CID 18406061
disodium;azane;sulfonatooxy sulfate
CID 174725660
dipotassium;sulfonatooxy sulfate;sulfuric acid
CID 91756367
diazanium;sulfonatooxy sulfate;bis(sulfur dioxide)
CID 19430598
disodium;sulfonatooxy sulfate;sulfurous acid
CID 22019774
oxidooxy sulfate
CID 135037388
potassium;sodium;permanganic acid;sulfonatooxy sulfate
CID 175104604
iron(2+);sulfonatooxy sulfate;sulfuric acid;sulfurous acid
CID 173385794
trisodium;hydrogen peroxide;hydrogen sulfite;sulfonatooxy sulfate
CID 173499808

Frequently Asked Questions

What is the IUPAC name of dicalcium sulfonatooxy sulfate?
The IUPAC name of dicalcium sulfonatooxy sulfate (CID 159780487) is dicalcium sulfonatooxy sulfate.
What is the SMILES notation for dicalcium sulfonatooxy sulfate?
The canonical SMILES for dicalcium sulfonatooxy sulfate is O=S(=O)([O-])OOS(=O)(=O)[O-].O=S(=O)([O-])OOS(=O)(=O)[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium sulfonatooxy sulfate?
The InChIKey is NHHJEVOQZGSLEB-UHFFFAOYSA-J. The full InChI is InChI=1S/2Ca.2H2O8S2/c;;2*1-9(2,3)7-8-10(4,5)6/h;;2*(H,1,2,3)(H,4,5,6)/q2*+2;;/p-4.
What are the key properties of dicalcium sulfonatooxy sulfate?
dicalcium sulfonatooxy sulfate has a molecular weight of 464.41 g/mol, XLogP of -5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium sulfonatooxy sulfate is sourced from PubChem (CID 159780487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).