4-[2,3,3-trimethyl-5-(phenylsulfonyl)indol-1-ium-1-yl]butane-1-sulfonic acid

Systemtic Name: 4-[2,3,3-trimethyl-5-(phenylsulfonyl)indol-1-ium-1-yl]butane-1-sulfonic acid Openeye Name: 4-[5-(benzenesulfonyl)-2,3,3-trimethyl-indol-1-ium-1-yl]butane-1-sulfonic acid CAS Name: 4-[5-(benzenesulfonyl)-2,3,3-trimethyl-1-indol-1-iumyl]-1-butanesulfonic acid IUPAC Name: 4-[5-(benzenesulfonyl)-2,3,3-trimethylindol-1-ium-1-yl]butane-1-sulfonic acid Traditional Name: 4-(5-besyl-2,3,3-trimethyl-indol-1-ium-1-yl)butane-1-sulfonic acid Formula: C21H26NO5S2+ MolecularWeight: 436.56484

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)C3=CC=CC=C3)CCCCS(=O)(=O)O

Isomeric SMILES

CC1=[N+](C2=C(C1(C)C)C=C(C=C2)S(=O)(=O)C3=CC=CC=C3)CCCCS(=O)(=O)O

InChI

InChI=1S/C21H25NO5S2/c1-16-21(2,3)19-15-18(29(26,27)17-9-5-4-6-10-17)11-12-20(19)22(16)13-7-8-14-28(23,24)25/h4-6,9-12,15H,7-8,13-14H2,1-3H3/p+1