6-chloranyl-7-methyl-4-[[4-(phenylsulfonyl)piperazin-1-ium-1-yl]methyl]chromen-2-one

Systemtic Name: 6-chloranyl-7-methyl-4-[[4-(phenylsulfonyl)piperazin-1-ium-1-yl]methyl]chromen-2-one Openeye Name: 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-6-chloro-7-methyl-chromen-2-one CAS Name: 4-[[4-(benzenesulfonyl)-1-piperazin-1-iumyl]methyl]-6-chloro-7-methyl-1-benzopyran-2-one IUPAC Name: 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-6-chloro-7-methylchromen-2-one Traditional Name: 4-[(4-besylpiperazin-1-ium-1-yl)methyl]-6-chloro-7-methyl-coumarin Formula: C21H22ClN2O4S+ MolecularWeight: 433.92838

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4)Cl

Isomeric SMILES

CC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4)Cl

InChI

InChI=1S/C21H21ClN2O4S/c1-15-11-20-18(13-19(15)22)16(12-21(25)28-20)14-23-7-9-24(10-8-23)29(26,27)17-5-3-2-4-6-17/h2-6,11-13H,7-10,14H2,1H3/p+1