calcium bis(3,4-dibromobenzenesulfonate)

C12H6Br4CaO6S2 — CID 139842309

IUPACcalcium bis(3,4-dibromobenzenesulfonate)
SMILESO=S(=O)([O-])c1ccc(Br)c(Br)c1.O=S(=O)([O-])c1ccc(Br)c(Br)c1.[Ca+2]
InChIInChI=1S/2C6H4Br2O3S.Ca/c2*7-5-2-1-4(3-6(5)8)12(9,10)11;/h2*1-3H,(H,9,10,11);/q;;+2/p-2
InChIKeyRUFQTXCIKHKMGL-UHFFFAOYSA-L
MW670.00 g/mol
LogP3.85
Rot. Bonds2

About calcium bis(3,4-dibromobenzenesulfonate)

calcium bis(3,4-dibromobenzenesulfonate) (PubChem CID 139842309) has the molecular formula C12H6Br4CaO6S2 and a molecular weight of 670.00 g/mol. Its IUPAC name is calcium bis(3,4-dibromobenzenesulfonate).

Molecular Properties

Compound Namecalcium bis(3,4-dibromobenzenesulfonate)
PubChem CID139842309
Molecular FormulaC12H6Br4CaO6S2
Molecular Weight670.00 g/mol
Exact Mass665.60
IUPAC Namecalcium bis(3,4-dibromobenzenesulfonate)
SMILESO=S(=O)([O-])c1ccc(Br)c(Br)c1.O=S(=O)([O-])c1ccc(Br)c(Br)c1.[Ca+2]
InChIInChI=1S/2C6H4Br2O3S.Ca/c2*7-5-2-1-4(3-6(5)8)12(9,10)11;/h2*1-3H,(H,9,10,11);/q;;+2/p-2
InChIKeyRUFQTXCIKHKMGL-UHFFFAOYSA-L
XLogP3.85
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.00
LogP ≤ 53.85
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(3,4-dibromobenzenesulfonate)?
The IUPAC name of calcium bis(3,4-dibromobenzenesulfonate) (CID 139842309) is calcium bis(3,4-dibromobenzenesulfonate).
What is the SMILES notation for calcium bis(3,4-dibromobenzenesulfonate)?
The canonical SMILES for calcium bis(3,4-dibromobenzenesulfonate) is O=S(=O)([O-])c1ccc(Br)c(Br)c1.O=S(=O)([O-])c1ccc(Br)c(Br)c1.[Ca+2].
What is the InChIKey of calcium bis(3,4-dibromobenzenesulfonate)?
The InChIKey is RUFQTXCIKHKMGL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H4Br2O3S.Ca/c2*7-5-2-1-4(3-6(5)8)12(9,10)11;/h2*1-3H,(H,9,10,11);/q;;+2/p-2.
What are the key properties of calcium bis(3,4-dibromobenzenesulfonate)?
calcium bis(3,4-dibromobenzenesulfonate) has a molecular weight of 670.00 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3,4-dibromobenzenesulfonate) is sourced from PubChem (CID 139842309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).