26545-58-4 Purity
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Specification
The molecular formula is C20H24CaO10S2.
The molecular weight is 528.6 g/mol.
Some synonyms include CALCIUM LIGNOSULFONATE and Caswell No. 146.
The IUPAC name is calcium;3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate.
The InChIKey is RYAGRZNBULDMBW-UHFFFAOYSA-L.
The Canonical SMILES is COC1=CC=CC(=C1O)CC(CS(=O)(=O)[O-])OC2=C(C=C(C=C2)CCCS(=O)(=O)[O-])OC.[Ca+2].
There are 10 hydrogen bond acceptors.
The topological polar surface area is 179 Å^2.
There are 10 rotatable bond counts.
The Covalently-Bonded Unit Count is 2.