tetracalcium;hydride;sulfooxysulfinyl hydrogen sulfate

H10Ca4O9S3 — CID 174793840

IUPACtetracalcium;hydride;sulfooxysulfinyl hydrogen sulfate
SMILESO=S(OS(=O)(=O)O)OS(=O)(=O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/4Ca.H2O9S3.8H/c;;;;1-10(8-11(2,3)4)9-12(5,6)7;;;;;;;;/h;;;;(H,2,3,4)(H,5,6,7);;;;;;;;/q4*+2;;8*-1
InChIKeyQQKAUNVSSBBLKR-UHFFFAOYSA-N
MW410.58 g/mol
LogP-2.42
Rot. Bonds4

About tetracalcium;hydride;sulfooxysulfinyl hydrogen sulfate

tetracalcium;hydride;sulfooxysulfinyl hydrogen sulfate (PubChem CID 174793840) has the molecular formula H10Ca4O9S3 and a molecular weight of 410.58 g/mol. Its IUPAC name is tetracalcium;hydride;sulfooxysulfinyl hydrogen sulfate.

Molecular Properties

Compound Nametetracalcium;hydride;sulfooxysulfinyl hydrogen sulfate
PubChem CID174793840
Molecular FormulaH10Ca4O9S3
Molecular Weight410.58 g/mol
Exact Mass409.80
IUPAC Nametetracalcium;hydride;sulfooxysulfinyl hydrogen sulfate
SMILESO=S(OS(=O)(=O)O)OS(=O)(=O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/4Ca.H2O9S3.8H/c;;;;1-10(8-11(2,3)4)9-12(5,6)7;;;;;;;;/h;;;;(H,2,3,4)(H,5,6,7);;;;;;;;/q4*+2;;8*-1
InChIKeyQQKAUNVSSBBLKR-UHFFFAOYSA-N
XLogP-2.42
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 5-2.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sulfooxysulfinyl hydrogen sulfate;dihydrochloride
CID 173404451
calcium;hydride;sulfuric acid;sulfurous acid
CID 173085822
dicalcium;hydride;sulfuric acid;hydrochloride
CID 173127277
dicalcium;hydride;sulfuric acid;pentahydrate
CID 173205930
dicalcium;hydride;sulfuric acid;dihydrate
CID 173090602
calcium;hydride;sulfuric acid;hydrochloride
CID 173159750
dicalcium;hydride;sulfuric acid;hydrate
CID 173153468
calcium;sodium;carbonic acid;hydride;sulfuric acid
CID 174433477
tricalcium;carbonic acid;hydride;methane;sulfuric acid
CID 173457903
potassium;hydride;sulfooxy hydrogen sulfate
CID 175284935
dicalcium;disulfo carbonate;hydride;manganese
CID 175398142
dicalcium;disulfo carbonate;hydride;zinc
CID 174696696

Frequently Asked Questions

What is the IUPAC name of tetracalcium;hydride;sulfooxysulfinyl hydrogen sulfate?
The IUPAC name of tetracalcium;hydride;sulfooxysulfinyl hydrogen sulfate (CID 174793840) is tetracalcium;hydride;sulfooxysulfinyl hydrogen sulfate.
What is the SMILES notation for tetracalcium;hydride;sulfooxysulfinyl hydrogen sulfate?
The canonical SMILES for tetracalcium;hydride;sulfooxysulfinyl hydrogen sulfate is O=S(OS(=O)(=O)O)OS(=O)(=O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].
What is the InChIKey of tetracalcium;hydride;sulfooxysulfinyl hydrogen sulfate?
The InChIKey is QQKAUNVSSBBLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/4Ca.H2O9S3.8H/c;;;;1-10(8-11(2,3)4)9-12(5,6)7;;;;;;;;/h;;;;(H,2,3,4)(H,5,6,7);;;;;;;;/q4*+2;;8*-1.
What are the key properties of tetracalcium;hydride;sulfooxysulfinyl hydrogen sulfate?
tetracalcium;hydride;sulfooxysulfinyl hydrogen sulfate has a molecular weight of 410.58 g/mol, XLogP of -2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetracalcium;hydride;sulfooxysulfinyl hydrogen sulfate is sourced from PubChem (CID 174793840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).