3-methylbutyl 3,4-bis(oxidanyl)-5-sulfooxy-benzoate

Systemtic Name: 3-methylbutyl 3,4-bis(oxidanyl)-5-sulfooxy-benzoate Openeye Name: isopentyl 3,4-dihydroxy-5-sulfooxy-benzoate CAS Name: 3,4-dihydroxy-5-sulfooxybenzoic acid 3-methylbutyl ester IUPAC Name: 3-methylbutyl 3,4-dihydroxy-5-sulfooxybenzoate Traditional Name: 3,4-dihydroxy-5-sulfoxy-benzoic acid isoamyl ester Formula: C12H16O8S MolecularWeight: 320.31564

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCOC(=O)C1=CC(=C(C(=C1)OS(=O)(=O)O)O)O

Isomeric SMILES

CC(C)CCOC(=O)C1=CC(=C(C(=C1)OS(=O)(=O)O)O)O

InChI

InChI=1S/C12H16O8S/c1-7(2)3-4-19-12(15)8-5-9(13)11(14)10(6-8)20-21(16,17)18/h5-7,13-14H,3-4H2,1-2H3,(H,16,17,18)