calcium 2-sulfobutanedioate

C4H4CaO7S — CID 19591703

IUPACcalcium 2-sulfobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Ca+2]
InChIInChI=1S/C4H6O7S.Ca/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q;+2/p-2
InChIKeyGNKKSLPLBNHOMG-UHFFFAOYSA-L
MW236.21 g/mol
LogP-4.25
Rot. Bonds4

About calcium 2-sulfobutanedioate

calcium 2-sulfobutanedioate (PubChem CID 19591703) has the molecular formula C4H4CaO7S and a molecular weight of 236.21 g/mol. Its IUPAC name is calcium 2-sulfobutanedioate.

Molecular Properties

Compound Namecalcium 2-sulfobutanedioate
PubChem CID19591703
Molecular FormulaC4H4CaO7S
Molecular Weight236.21 g/mol
Exact Mass235.93
IUPAC Namecalcium 2-sulfobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Ca+2]
InChIInChI=1S/C4H6O7S.Ca/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q;+2/p-2
InChIKeyGNKKSLPLBNHOMG-UHFFFAOYSA-L
XLogP-4.25
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 5-4.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium 2-sulfobutanedioate?
The IUPAC name of calcium 2-sulfobutanedioate (CID 19591703) is calcium 2-sulfobutanedioate.
What is the SMILES notation for calcium 2-sulfobutanedioate?
The canonical SMILES for calcium 2-sulfobutanedioate is O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Ca+2].
What is the InChIKey of calcium 2-sulfobutanedioate?
The InChIKey is GNKKSLPLBNHOMG-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O7S.Ca/c5-3(6)1-2(4(7)8)12(9,10)11;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);/q;+2/p-2.
What are the key properties of calcium 2-sulfobutanedioate?
calcium 2-sulfobutanedioate has a molecular weight of 236.21 g/mol, XLogP of -4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-sulfobutanedioate is sourced from PubChem (CID 19591703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).