calcium bis(pyridine-3-sulfonate)

C10H8CaN2O6S2 — CID 87775779

IUPACcalcium bis(pyridine-3-sulfonate)
SMILESO=S(=O)([O-])c1cccnc1.O=S(=O)([O-])c1cccnc1.[Ca+2]
InChIInChI=1S/2C5H5NO3S.Ca/c2*7-10(8,9)5-2-1-3-6-4-5;/h2*1-4H,(H,7,8,9);/q;;+2/p-2
InChIKeyULPGMCMSLSQDLT-UHFFFAOYSA-L
MW356.39 g/mol
LogP-0.41
Rot. Bonds2

About calcium bis(pyridine-3-sulfonate)

calcium bis(pyridine-3-sulfonate) (PubChem CID 87775779) has the molecular formula C10H8CaN2O6S2 and a molecular weight of 356.39 g/mol. Its IUPAC name is calcium bis(pyridine-3-sulfonate).

Molecular Properties

Compound Namecalcium bis(pyridine-3-sulfonate)
PubChem CID87775779
Molecular FormulaC10H8CaN2O6S2
Molecular Weight356.39 g/mol
Exact Mass355.94
IUPAC Namecalcium bis(pyridine-3-sulfonate)
SMILESO=S(=O)([O-])c1cccnc1.O=S(=O)([O-])c1cccnc1.[Ca+2]
InChIInChI=1S/2C5H5NO3S.Ca/c2*7-10(8,9)5-2-1-3-6-4-5;/h2*1-4H,(H,7,8,9);/q;;+2/p-2
InChIKeyULPGMCMSLSQDLT-UHFFFAOYSA-L
XLogP-0.41
TPSA140.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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(pyridine-3-sulfonate)?
The IUPAC name of calcium bis(pyridine-3-sulfonate) (CID 87775779) is calcium bis(pyridine-3-sulfonate).
What is the SMILES notation for calcium bis(pyridine-3-sulfonate)?
The canonical SMILES for calcium bis(pyridine-3-sulfonate) is O=S(=O)([O-])c1cccnc1.O=S(=O)([O-])c1cccnc1.[Ca+2].
What is the InChIKey of calcium bis(pyridine-3-sulfonate)?
The InChIKey is ULPGMCMSLSQDLT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H5NO3S.Ca/c2*7-10(8,9)5-2-1-3-6-4-5;/h2*1-4H,(H,7,8,9);/q;;+2/p-2.
What are the key properties of calcium bis(pyridine-3-sulfonate)?
calcium bis(pyridine-3-sulfonate) has a molecular weight of 356.39 g/mol, XLogP of -0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(pyridine-3-sulfonate) is sourced from PubChem (CID 87775779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).