3-[[3-chloranyl-5-methyl-4-(2-methylsulfonyl-4-oxidanyl-phenoxy)phenyl]amino]-3-oxidanylidene-propanoic acid

Systemtic Name: 3-[[3-chloranyl-5-methyl-4-(2-methylsulfonyl-4-oxidanyl-phenoxy)phenyl]amino]-3-oxidanylidene-propanoic acid Openeye Name: 3-[3-chloro-4-(4-hydroxy-2-methylsulfonyl-phenoxy)-5-methyl-anilino]-3-oxo-propanoic acid CAS Name: 3-[3-chloro-4-(4-hydroxy-2-methylsulfonylphenoxy)-5-methylanilino]-3-oxopropanoic acid IUPAC Name: 3-[3-chloro-4-(4-hydroxy-2-methylsulfonylphenoxy)-5-methylanilino]-3-oxopropanoic acid Traditional Name: 3-[3-chloro-4-(4-hydroxy-2-mesyl-phenoxy)-5-methyl-anilino]-3-keto-propionic acid Formula: C17H16ClNO7S MolecularWeight: 413.82944

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1OC2=C(C=C(C=C2)O)S(=O)(=O)C)Cl)NC(=O)CC(=O)O

Isomeric SMILES

CC1=CC(=CC(=C1OC2=C(C=C(C=C2)O)S(=O)(=O)C)Cl)NC(=O)CC(=O)O

InChI

InChI=1S/C17H16ClNO7S/c1-9-5-10(19-15(21)8-16(22)23)6-12(18)17(9)26-13-4-3-11(20)7-14(13)27(2,24)25/h3-7,20H,8H2,1-2H3,(H,19,21)(H,22,23)