calcium;ethane-1,2-disulfonic acid;hydride

C2H8CaO6S2 — CID 173073207

IUPACcalcium;ethane-1,2-disulfonic acid;hydride
SMILESO=S(=O)(O)CCS(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C2H6O6S2.Ca.2H/c3-9(4,5)1-2-10(6,7)8;;;/h1-2H2,(H,3,4,5)(H,6,7,8);;;/q;+2;2*-1
InChIKeyQSCHICSJBADDNH-UHFFFAOYSA-N
MW232.29 g/mol
LogP-1.39
Rot. Bonds3

About calcium;ethane-1,2-disulfonic acid;hydride

calcium;ethane-1,2-disulfonic acid;hydride (PubChem CID 173073207) has the molecular formula C2H8CaO6S2 and a molecular weight of 232.29 g/mol. Its IUPAC name is calcium;ethane-1,2-disulfonic acid;hydride.

Molecular Properties

Compound Namecalcium;ethane-1,2-disulfonic acid;hydride
PubChem CID173073207
Molecular FormulaC2H8CaO6S2
Molecular Weight232.29 g/mol
Exact Mass231.94
IUPAC Namecalcium;ethane-1,2-disulfonic acid;hydride
SMILESO=S(=O)(O)CCS(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C2H6O6S2.Ca.2H/c3-9(4,5)1-2-10(6,7)8;;;/h1-2H2,(H,3,4,5)(H,6,7,8);;;/q;+2;2*-1
InChIKeyQSCHICSJBADDNH-UHFFFAOYSA-N
XLogP-1.39
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-disulfonic acid;methane
CID 161397392
ethane-1,2-disulfonic acid;piperazine
CID 174840116
lithium;hydride;2-hydroxyethanesulfonic acid
CID 173041120
sodium;hydride;2-hydroxyethanesulfonic acid
CID 173006152
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
strontium;2-aminoethanesulfonic acid;hydride
CID 174530602
sodium;2-bromoethanesulfonic acid;hydride
CID 172996563
2-(2-sulfoethylsulfonyloxysulfonyl)ethanesulfonic acid
CID 87128284
CID 88853027
CID 88853027
octane-1,8-disulfonic acid
CID 18172926

Frequently Asked Questions

What is the IUPAC name of calcium;ethane-1,2-disulfonic acid;hydride?
The IUPAC name of calcium;ethane-1,2-disulfonic acid;hydride (CID 173073207) is calcium;ethane-1,2-disulfonic acid;hydride.
What is the SMILES notation for calcium;ethane-1,2-disulfonic acid;hydride?
The canonical SMILES for calcium;ethane-1,2-disulfonic acid;hydride is O=S(=O)(O)CCS(=O)(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;ethane-1,2-disulfonic acid;hydride?
The InChIKey is QSCHICSJBADDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O6S2.Ca.2H/c3-9(4,5)1-2-10(6,7)8;;;/h1-2H2,(H,3,4,5)(H,6,7,8);;;/q;+2;2*-1.
What are the key properties of calcium;ethane-1,2-disulfonic acid;hydride?
calcium;ethane-1,2-disulfonic acid;hydride has a molecular weight of 232.29 g/mol, XLogP of -1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;ethane-1,2-disulfonic acid;hydride is sourced from PubChem (CID 173073207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).