3-[2,4-bis(oxidanyl)butoxycarbonyl]-2-sulfo-benzoate

Systemtic Name: 3-[2,4-bis(oxidanyl)butoxycarbonyl]-2-sulfo-benzoate Openeye Name: 3-(2,4-dihydroxybutoxycarbonyl)-2-sulfo-benzoate CAS Name: 3-[2,4-dihydroxybutoxy(oxo)methyl]-2-sulfobenzoate IUPAC Name: 3-(2,4-dihydroxybutoxycarbonyl)-2-sulfobenzoate Traditional Name: 3-(2,4-dihydroxybutoxycarbonyl)-2-sulfo-benzoate Formula: C12H13O9S- MolecularWeight: 333.29122

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1)C(=O)OCC(CCO)O)S(=O)(=O)O)C(=O)[O-]

Isomeric SMILES

C1=CC(=C(C(=C1)C(=O)OCC(CCO)O)S(=O)(=O)O)C(=O)[O-]

InChI

InChI=1S/C12H14O9S/c13-5-4-7(14)6-21-12(17)9-3-1-2-8(11(15)16)10(9)22(18,19)20/h1-3,7,13-14H,4-6H2,(H,15,16)(H,18,19,20)/p-1