sodium 3,5-bis(4-oxidanylbutoxycarbonyl)benzenesulfonate

Systemtic Name: sodium 3,5-bis(4-oxidanylbutoxycarbonyl)benzenesulfonate Openeye Name: sodium 3,5-bis(4-hydroxybutoxycarbonyl)benzenesulfonate CAS Name: sodium 3,5-bis[4-hydroxybutoxy(oxo)methyl]benzenesulfonate IUPAC Name: sodium 3,5-bis(4-hydroxybutoxycarbonyl)benzenesulfonate Traditional Name: sodium 3,5-bis(4-hydroxybutoxycarbonyl)besylate Formula: C16H21NaO9S MolecularWeight: 412.38731

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C=C1C(=O)OCCCCO)S(=O)(=O)[O-])C(=O)OCCCCO.[Na+]

Isomeric SMILES

C1=C(C=C(C=C1C(=O)OCCCCO)S(=O)(=O)[O-])C(=O)OCCCCO.[Na+]

InChI

InChI=1S/C16H22O9S.Na/c17-5-1-3-7-24-15(19)12-9-13(11-14(10-12)26(21,22)23)16(20)25-8-4-2-6-18;/h9-11,17-18H,1-8H2,(H,21,22,23);/q;+1/p-1