calcium 3-(3-methoxy-2-oxidanyl-phenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate

Systemtic Name: calcium 3-(3-methoxy-2-oxidanyl-phenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate Openeye Name: calcium 3-(2-hydroxy-3-methoxy-phenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate CAS Name: calcium 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]-1-propanesulfonate IUPAC Name: calcium 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate Traditional Name: calcium 3-(2-hydroxy-3-methoxy-phenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy]propane-1-sulfonate Formula: C20H24CaO10S2 MolecularWeight: 528.60656

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1O)CC(CS(=O)(=O)[O-])OC2=C(C=C(C=C2)CCCS(=O)(=O)[O-])OC.[Ca+2]

Isomeric SMILES

COC1=CC=CC(=C1O)CC(CS(=O)(=O)[O-])OC2=C(C=C(C=C2)CCCS(=O)(=O)[O-])OC.[Ca+2]

InChI

InChI=1S/C20H26O10S2.Ca/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24;/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27);/q;+2/p-2