calcium bis(2,3-dichlorobenzenesulfonate)

C12H6CaCl4O6S2 — CID 141357351

IUPACcalcium bis(2,3-dichlorobenzenesulfonate)
SMILESO=S(=O)([O-])c1cccc(Cl)c1Cl.O=S(=O)([O-])c1cccc(Cl)c1Cl.[Ca+2]
InChIInChI=1S/2C6H4Cl2O3S.Ca/c2*7-4-2-1-3-5(6(4)8)12(9,10)11;/h2*1-3H,(H,9,10,11);/q;;+2/p-2
InChIKeyQMYLZQJECHZBHY-UHFFFAOYSA-L
MW492.20 g/mol
LogP3.41
Rot. Bonds2

About calcium bis(2,3-dichlorobenzenesulfonate)

calcium bis(2,3-dichlorobenzenesulfonate) (PubChem CID 141357351) has the molecular formula C12H6CaCl4O6S2 and a molecular weight of 492.20 g/mol. Its IUPAC name is calcium bis(2,3-dichlorobenzenesulfonate).

Molecular Properties

Compound Namecalcium bis(2,3-dichlorobenzenesulfonate)
PubChem CID141357351
Molecular FormulaC12H6CaCl4O6S2
Molecular Weight492.20 g/mol
Exact Mass489.80
IUPAC Namecalcium bis(2,3-dichlorobenzenesulfonate)
SMILESO=S(=O)([O-])c1cccc(Cl)c1Cl.O=S(=O)([O-])c1cccc(Cl)c1Cl.[Ca+2]
InChIInChI=1S/2C6H4Cl2O3S.Ca/c2*7-4-2-1-3-5(6(4)8)12(9,10)11;/h2*1-3H,(H,9,10,11);/q;;+2/p-2
InChIKeyQMYLZQJECHZBHY-UHFFFAOYSA-L
XLogP3.41
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.20
LogP ≤ 53.41
H-Bond Donors ≤ 50
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 bis(2,3-dichlorobenzenesulfonate)?
The IUPAC name of calcium bis(2,3-dichlorobenzenesulfonate) (CID 141357351) is calcium bis(2,3-dichlorobenzenesulfonate).
What is the SMILES notation for calcium bis(2,3-dichlorobenzenesulfonate)?
The canonical SMILES for calcium bis(2,3-dichlorobenzenesulfonate) is O=S(=O)([O-])c1cccc(Cl)c1Cl.O=S(=O)([O-])c1cccc(Cl)c1Cl.[Ca+2].
What is the InChIKey of calcium bis(2,3-dichlorobenzenesulfonate)?
The InChIKey is QMYLZQJECHZBHY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H4Cl2O3S.Ca/c2*7-4-2-1-3-5(6(4)8)12(9,10)11;/h2*1-3H,(H,9,10,11);/q;;+2/p-2.
What are the key properties of calcium bis(2,3-dichlorobenzenesulfonate)?
calcium bis(2,3-dichlorobenzenesulfonate) has a molecular weight of 492.20 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,3-dichlorobenzenesulfonate) is sourced from PubChem (CID 141357351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).