4-[2,3-dimethyl-5-(3-methylphenyl)sulfonyl-3H-indol-1-ium-1-yl]butane-1-sulfonic acid

Systemtic Name: 4-[2,3-dimethyl-5-(3-methylphenyl)sulfonyl-3H-indol-1-ium-1-yl]butane-1-sulfonic acid Openeye Name: 4-[2,3-dimethyl-5-(m-tolylsulfonyl)-3H-indol-1-ium-1-yl]butane-1-sulfonic acid CAS Name: 4-[2,3-dimethyl-5-(3-methylphenyl)sulfonyl-3H-indol-1-ium-1-yl]-1-butanesulfonic acid IUPAC Name: 4-[2,3-dimethyl-5-(3-methylphenyl)sulfonyl-3H-indol-1-ium-1-yl]butane-1-sulfonic acid Traditional Name: 4-[2,3-dimethyl-5-(m-tolylsulfonyl)-3H-indol-1-ium-1-yl]butane-1-sulfonic acid Formula: C21H26NO5S2+ MolecularWeight: 436.56484

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=[N+](C2=C1C=C(C=C2)S(=O)(=O)C3=CC=CC(=C3)C)CCCCS(=O)(=O)O)C

Isomeric SMILES

CC1C(=[N+](C2=C1C=C(C=C2)S(=O)(=O)C3=CC=CC(=C3)C)CCCCS(=O)(=O)O)C

InChI

InChI=1S/C21H25NO5S2/c1-15-7-6-8-18(13-15)29(26,27)19-9-10-21-20(14-19)16(2)17(3)22(21)11-4-5-12-28(23,24)25/h6-10,13-14,16H,4-5,11-12H2,1-3H3/p+1