6-chloranyl-7-oxidanyl-4-[[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one

Systemtic Name: 6-chloranyl-7-oxidanyl-4-[[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one Openeye Name: 4-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-6-chloro-7-hydroxy-chromen-2-one CAS Name: 6-chloro-7-hydroxy-4-[[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1-benzopyran-2-one IUPAC Name: 4-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-6-chloro-7-hydroxychromen-2-one Traditional Name: 4-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-6-chloro-7-hydroxy-coumarin Formula: C21H22ClN2O5S+ MolecularWeight: 449.92778

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC(=O)OC3=CC(=C(C=C23)Cl)O)S(=O)(=O)CC4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC(=O)OC3=CC(=C(C=C23)Cl)O)S(=O)(=O)CC4=CC=CC=C4

InChI

InChI=1S/C21H21ClN2O5S/c22-18-11-17-16(10-21(26)29-20(17)12-19(18)25)13-23-6-8-24(9-7-23)30(27,28)14-15-4-2-1-3-5-15/h1-5,10-12,25H,6-9,13-14H2/p+1