6-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-7-methoxy-1-[(2S)-1-methylsulfonyl-3-oxidanyl-propan-2-yl]-4-oxidanylidene-quinoline-3-carboxylic acid

Systemtic Name: 6-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-7-methoxy-1-[(2S)-1-methylsulfonyl-3-oxidanyl-propan-2-yl]-4-oxidanylidene-quinoline-3-carboxylic acid Openeye Name: 6-[(3-chloro-2-fluoro-phenyl)methyl]-1-[(1S)-1-(hydroxymethyl)-2-methylsulfonyl-ethyl]-7-methoxy-4-oxo-quinoline-3-carboxylic acid CAS Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylsulfonylpropan-2-yl]-7-methoxy-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylsulfonylpropan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid Traditional Name: 6-(3-chloro-2-fluoro-benzyl)-1-[(1S)-2-hydroxy-1-(mesylmethyl)ethyl]-4-keto-7-methoxy-quinoline-3-carboxylic acid Formula: C22H21ClFNO7S MolecularWeight: 497.921043

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)N(C=C(C2=O)C(=O)O)C(CO)CS(=O)(=O)C)CC3=C(C(=CC=C3)Cl)F

Isomeric SMILES

COC1=C(C=C2C(=C1)N(C=C(C2=O)C(=O)O)[C@@H](CO)CS(=O)(=O)C)CC3=C(C(=CC=C3)Cl)F

InChI

InChI=1S/C22H21ClFNO7S/c1-32-19-8-18-15(7-13(19)6-12-4-3-5-17(23)20(12)24)21(27)16(22(28)29)9-25(18)14(10-26)11-33(2,30)31/h3-5,7-9,14,26H,6,10-11H2,1-2H3,(H,28,29)/t14-/m0/s1