[4-(1,3-dithiolan-2-yl)phenyl] 6-chloranyl-3-oxidanylidene-4H-1,4-benzoxazine-7-sulfonate

Systemtic Name: [4-(1,3-dithiolan-2-yl)phenyl] 6-chloranyl-3-oxidanylidene-4H-1,4-benzoxazine-7-sulfonate Openeye Name: [4-(1,3-dithiolan-2-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate CAS Name: 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonic acid [4-(1,3-dithiolan-2-yl)phenyl] ester IUPAC Name: [4-(1,3-dithiolan-2-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate Traditional Name: 6-chloro-3-keto-4H-1,4-benzoxazine-7-sulfonic acid [4-(1,3-dithiolan-2-yl)phenyl] ester Formula: C17H14ClNO5S3 MolecularWeight: 443.94476

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Descriptors Computed from Structure

Canonical SMILES:

C1CSC(S1)C2=CC=C(C=C2)OS(=O)(=O)C3=C(C=C4C(=C3)OCC(=O)N4)Cl

Isomeric SMILES

C1CSC(S1)C2=CC=C(C=C2)OS(=O)(=O)C3=C(C=C4C(=C3)OCC(=O)N4)Cl

InChI

InChI=1S/C17H14ClNO5S3/c18-12-7-13-14(23-9-16(20)19-13)8-15(12)27(21,22)24-11-3-1-10(2-4-11)17-25-5-6-26-17/h1-4,7-8,17H,5-6,9H2,(H,19,20)