calcium;hydride;2-hydroxy-2-sulfoacetic acid

C2H6CaO6S — CID 174453364

IUPACcalcium;hydride;2-hydroxy-2-sulfoacetic acid
SMILESO=C(O)C(O)S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C2H4O6S.Ca.2H/c3-1(4)2(5)9(6,7)8;;;/h2,5H,(H,3,4)(H,6,7,8);;;/q;+2;2*-1
InChIKeyMPWDNNUTUULTMM-UHFFFAOYSA-N
MW198.21 g/mol
LogP-1.88
Rot. Bonds2

About calcium;hydride;2-hydroxy-2-sulfoacetic acid

calcium;hydride;2-hydroxy-2-sulfoacetic acid (PubChem CID 174453364) has the molecular formula C2H6CaO6S and a molecular weight of 198.21 g/mol. Its IUPAC name is calcium;hydride;2-hydroxy-2-sulfoacetic acid.

Molecular Properties

Compound Namecalcium;hydride;2-hydroxy-2-sulfoacetic acid
PubChem CID174453364
Molecular FormulaC2H6CaO6S
Molecular Weight198.21 g/mol
Exact Mass197.95
IUPAC Namecalcium;hydride;2-hydroxy-2-sulfoacetic acid
SMILESO=C(O)C(O)S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C2H4O6S.Ca.2H/c3-1(4)2(5)9(6,7)8;;;/h2,5H,(H,3,4)(H,6,7,8);;;/q;+2;2*-1
InChIKeyMPWDNNUTUULTMM-UHFFFAOYSA-N
XLogP-1.88
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174524960
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CID 174401963
magnesium;2,3-disulfobutanedioic acid;hydride
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2-amino-1-hydroxy-2-oxoethanesulfonic acid
CID 57315808
magnesium;potassium;2,3-dihydroxybutanedioic acid;hydride;sulfuric acid
CID 174389958
1-hydroxy-2-(2-hydroxy-2-sulfoacetyl)oxy-2-oxoethanesulfonic acid
CID 175450587
tricalcium;carbonic acid;hydride;methane;sulfuric acid
CID 173457903
calcium;sodium;carbonic acid;hydride;sulfuric acid
CID 174433477
magnesium;hydride;2-sulfopropanoic acid
CID 174753911
potassium;alumane;hydride;2-hydroxypropanoic acid;sulfuric acid
CID 173178464
tris(2,3-disulfobutanedioic acid);zinc
CID 155678413
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CID 88831180

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-hydroxy-2-sulfoacetic acid?
The IUPAC name of calcium;hydride;2-hydroxy-2-sulfoacetic acid (CID 174453364) is calcium;hydride;2-hydroxy-2-sulfoacetic acid.
What is the SMILES notation for calcium;hydride;2-hydroxy-2-sulfoacetic acid?
The canonical SMILES for calcium;hydride;2-hydroxy-2-sulfoacetic acid is O=C(O)C(O)S(=O)(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-hydroxy-2-sulfoacetic acid?
The InChIKey is MPWDNNUTUULTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O6S.Ca.2H/c3-1(4)2(5)9(6,7)8;;;/h2,5H,(H,3,4)(H,6,7,8);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;2-hydroxy-2-sulfoacetic acid?
calcium;hydride;2-hydroxy-2-sulfoacetic acid has a molecular weight of 198.21 g/mol, XLogP of -1.88, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-hydroxy-2-sulfoacetic acid is sourced from PubChem (CID 174453364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).