calcium;bis(2,5-dihydroxybenzenesulfonate);hydrate

C12H12CaO11S2 — CID 45358052

IUPACcalcium;bis(2,5-dihydroxybenzenesulfonate);hydrate
SMILESO.O=S(=O)([O-])c1cc(O)ccc1O.O=S(=O)([O-])c1cc(O)ccc1O.[Ca+2]
InChIInChI=1S/2C6H6O5S.Ca.H2O/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;;/h2*1-3,7-8H,(H,9,10,11);;1H2/q;;+2;/p-2
InChIKeyJMTQBGBMQZPWCS-UHFFFAOYSA-L
MW436.43 g/mol
LogP-1.20
Rot. Bonds2

About calcium;bis(2,5-dihydroxybenzenesulfonate);hydrate

calcium;bis(2,5-dihydroxybenzenesulfonate);hydrate (PubChem CID 45358052) has the molecular formula C12H12CaO11S2 and a molecular weight of 436.43 g/mol. Its IUPAC name is calcium;bis(2,5-dihydroxybenzenesulfonate);hydrate.

Molecular Properties

Compound Namecalcium;bis(2,5-dihydroxybenzenesulfonate);hydrate
PubChem CID45358052
Molecular FormulaC12H12CaO11S2
Molecular Weight436.43 g/mol
Exact Mass435.94
IUPAC Namecalcium;bis(2,5-dihydroxybenzenesulfonate);hydrate
SMILESO.O=S(=O)([O-])c1cc(O)ccc1O.O=S(=O)([O-])c1cc(O)ccc1O.[Ca+2]
InChIInChI=1S/2C6H6O5S.Ca.H2O/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;;/h2*1-3,7-8H,(H,9,10,11);;1H2/q;;+2;/p-2
InChIKeyJMTQBGBMQZPWCS-UHFFFAOYSA-L
XLogP-1.20
TPSA226.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;bis(2,5-dihydroxybenzenesulfonate);hydrate?
The IUPAC name of calcium;bis(2,5-dihydroxybenzenesulfonate);hydrate (CID 45358052) is calcium;bis(2,5-dihydroxybenzenesulfonate);hydrate.
What is the SMILES notation for calcium;bis(2,5-dihydroxybenzenesulfonate);hydrate?
The canonical SMILES for calcium;bis(2,5-dihydroxybenzenesulfonate);hydrate is O.O=S(=O)([O-])c1cc(O)ccc1O.O=S(=O)([O-])c1cc(O)ccc1O.[Ca+2].
What is the InChIKey of calcium;bis(2,5-dihydroxybenzenesulfonate);hydrate?
The InChIKey is JMTQBGBMQZPWCS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H6O5S.Ca.H2O/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;;/h2*1-3,7-8H,(H,9,10,11);;1H2/q;;+2;/p-2.
What are the key properties of calcium;bis(2,5-dihydroxybenzenesulfonate);hydrate?
calcium;bis(2,5-dihydroxybenzenesulfonate);hydrate has a molecular weight of 436.43 g/mol, XLogP of -1.20, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(2,5-dihydroxybenzenesulfonate);hydrate is sourced from PubChem (CID 45358052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).