disodium 3-[2,5-bis(bromanyl)-4-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate

Systemtic Name: disodium 3-[2,5-bis(bromanyl)-4-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate Openeye Name: disodium 3-[2,5-dibromo-4-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate CAS Name: disodium 3-[2,5-dibromo-4-(3-sulfonatopropoxy)phenoxy]-1-propanesulfonate IUPAC Name: disodium 3-[2,5-dibromo-4-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate Traditional Name: disodium 3-[2,5-dibromo-4-(3-sulfonatopropoxy)phenoxy]propane-1-sulfonate Formula: C12H14Br2Na2O8S2 MolecularWeight: 556.1523

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C(=CC(=C1Br)OCCCS(=O)(=O)[O-])Br)OCCCS(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

C1=C(C(=CC(=C1Br)OCCCS(=O)(=O)[O-])Br)OCCCS(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C12H16Br2O8S2.2Na/c13-9-8-12(22-4-2-6-24(18,19)20)10(14)7-11(9)21-3-1-5-23(15,16)17;;/h7-8H,1-6H2,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2