3-[5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-phenyl]-1-methoxy-1-oxidanylidene-propane-2-sulfonic acid

Systemtic Name: 3-[5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-phenyl]-1-methoxy-1-oxidanylidene-propane-2-sulfonic acid Openeye Name: 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-phenyl]-1-methoxy-1-oxo-propane-2-sulfonic acid CAS Name: 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-1-methoxy-1-oxo-2-propanesulfonic acid IUPAC Name: 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-1-methoxy-1-oxopropane-2-sulfonic acid Traditional Name: 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-phenyl]-1-keto-1-methoxy-propane-2-sulfonic acid Formula: C17H13ClF3NO8S MolecularWeight: 483.80023

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-])S(=O)(=O)O

Isomeric SMILES

COC(=O)C(CC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-])S(=O)(=O)O

InChI

InChI=1S/C17H13ClF3NO8S/c1-29-16(23)15(31(26,27)28)7-9-6-11(3-4-13(9)22(24)25)30-14-5-2-10(8-12(14)18)17(19,20)21/h2-6,8,15H,7H2,1H3,(H,26,27,28)