tricalcium propane-1,2,3-trisulfonate tetrahydrate

Systemtic Name: tricalcium propane-1,2,3-trisulfonate tetrahydrate Openeye Name: tricalcium propane-1,2,3-trisulfonate tetrahydrate CAS Name: tricalcium propane-1,2,3-trisulfonate tetrahydrate IUPAC Name: tricalcium propane-1,2,3-trisulfonate tetrahydrate Traditional Name: tricalcium propane-1,2,3-trisulfonate tetrahydrate Formula: C6H18Ca3O22S6 MolecularWeight: 754.81792

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Descriptors Computed from Structure

Canonical SMILES:

C(C(CS(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].C(C(CS(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].O.O.O.O.[Ca+2].[Ca+2].[Ca+2]

Isomeric SMILES

C(C(CS(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].C(C(CS(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].O.O.O.O.[Ca+2].[Ca+2].[Ca+2]

InChI

InChI=1S/2C3H8O9S3.3Ca.4H2O/c2*4-13(5,6)1-3(15(10,11)12)2-14(7,8)9;;;;;;;/h2*3H,1-2H2,(H,4,5,6)(H,7,8,9)(H,10,11,12);;;;4*1H2/q;;3*+2;;;;/p-6