(3E)-3-hydroxyiminopropane-1-sulfonic acid; methyl 3-(3-azanylbutoxy)-4-[2,2,2-tris(fluoranyl)ethanoyl]benzoate

Systemtic Name: (3E)-3-hydroxyiminopropane-1-sulfonic acid; methyl 3-(3-azanylbutoxy)-4-[2,2,2-tris(fluoranyl)ethanoyl]benzoate Openeye Name: (3E)-3-hydroxyiminopropane-1-sulfonic acid; methyl 3-(3-aminobutoxy)-4-(2,2,2-trifluoroacetyl)benzoate CAS Name: 3-(3-aminobutoxy)-4-(2,2,2-trifluoro-1-oxoethyl)benzoic acid methyl ester; (3E)-3-hydroxyimino-1-propanesulfonic acid IUPAC Name: (3E)-3-hydroxyiminopropane-1-sulfonic acid; methyl 3-(3-aminobutoxy)-4-(2,2,2-trifluoroacetyl)benzoate Traditional Name: 3-(3-aminobutoxy)-4-(2,2,2-trifluoroacetyl)benzoic acid methyl ester; (3E)-3-hydroximinopropane-1-sulfonic acid Formula: C17H23F3N2O8S MolecularWeight: 472.43333

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCOC1=C(C=CC(=C1)C(=O)OC)C(=O)C(F)(F)F)N.C(CS(=O)(=O)O)C=NO

Isomeric SMILES

CC(CCOC1=C(C=CC(=C1)C(=O)OC)C(=O)C(F)(F)F)N.C(CS(=O)(=O)O)/C=N/O

InChI

InChI=1S/C14H16F3NO4.C3H7NO4S/c1-8(18)5-6-22-11-7-9(13(20)21-2)3-4-10(11)12(19)14(15,16)17;5-4-2-1-3-9(6,7)8/h3-4,7-8H,5-6,18H2,1-2H3;2,5H,1,3H2,(H,6,7,8)/b;4-2+