3-[[5-(2-chloranyl-4-propan-2-ylsulfonyl-phenoxy)-2-nitro-phenyl]amino]propanoic acid

Systemtic Name: 3-[[5-(2-chloranyl-4-propan-2-ylsulfonyl-phenoxy)-2-nitro-phenyl]amino]propanoic acid Openeye Name: 3-[5-(2-chloro-4-isopropylsulfonyl-phenoxy)-2-nitro-anilino]propanoic acid CAS Name: 3-[5-(2-chloro-4-propan-2-ylsulfonylphenoxy)-2-nitroanilino]propanoic acid IUPAC Name: 3-[5-(2-chloro-4-propan-2-ylsulfonylphenoxy)-2-nitroanilino]propanoic acid Traditional Name: 3-[5-(2-chloro-4-isopropylsulfonyl-phenoxy)-2-nitro-anilino]propionic acid Formula: C18H19ClN2O7S MolecularWeight: 442.87066

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=CC(=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])NCCC(=O)O)Cl

Isomeric SMILES

CC(C)S(=O)(=O)C1=CC(=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])NCCC(=O)O)Cl

InChI

InChI=1S/C18H19ClN2O7S/c1-11(2)29(26,27)13-4-6-17(14(19)10-13)28-12-3-5-16(21(24)25)15(9-12)20-8-7-18(22)23/h3-6,9-11,20H,7-8H2,1-2H3,(H,22,23)