calcium;benzenesulfonate;hydrate

C6H7CaO4S+ — CID 21150224

IUPACcalcium;benzenesulfonate;hydrate
SMILESO.O=S(=O)([O-])c1ccccc1.[Ca+2]
InChIInChI=1S/C6H6O3S.Ca.H2O/c7-10(8,9)6-4-2-1-3-5-6;;/h1-5H,(H,7,8,9);;1H2/q;+2;/p-1
InChIKeyVLIYSVDOWAEGEK-UHFFFAOYSA-M
MW215.26 g/mol
LogP-0.61
Rot. Bonds1

About calcium;benzenesulfonate;hydrate

calcium;benzenesulfonate;hydrate (PubChem CID 21150224) has the molecular formula C6H7CaO4S+ and a molecular weight of 215.26 g/mol. Its IUPAC name is calcium;benzenesulfonate;hydrate.

Molecular Properties

Compound Namecalcium;benzenesulfonate;hydrate
PubChem CID21150224
Molecular FormulaC6H7CaO4S+
Molecular Weight215.26 g/mol
Exact Mass214.97
IUPAC Namecalcium;benzenesulfonate;hydrate
SMILESO.O=S(=O)([O-])c1ccccc1.[Ca+2]
InChIInChI=1S/C6H6O3S.Ca.H2O/c7-10(8,9)6-4-2-1-3-5-6;;/h1-5H,(H,7,8,9);;1H2/q;+2;/p-1
InChIKeyVLIYSVDOWAEGEK-UHFFFAOYSA-M
XLogP-0.61
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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benzenesulfonate;dimethyl(phenyl)sulfanium
CID 87671613
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Frequently Asked Questions

What is the IUPAC name of calcium;benzenesulfonate;hydrate?
The IUPAC name of calcium;benzenesulfonate;hydrate (CID 21150224) is calcium;benzenesulfonate;hydrate.
What is the SMILES notation for calcium;benzenesulfonate;hydrate?
The canonical SMILES for calcium;benzenesulfonate;hydrate is O.O=S(=O)([O-])c1ccccc1.[Ca+2].
What is the InChIKey of calcium;benzenesulfonate;hydrate?
The InChIKey is VLIYSVDOWAEGEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O3S.Ca.H2O/c7-10(8,9)6-4-2-1-3-5-6;;/h1-5H,(H,7,8,9);;1H2/q;+2;/p-1.
What are the key properties of calcium;benzenesulfonate;hydrate?
calcium;benzenesulfonate;hydrate has a molecular weight of 215.26 g/mol, XLogP of -0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;benzenesulfonate;hydrate is sourced from PubChem (CID 21150224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).