4-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

Systemtic Name: 4-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid Openeye Name: 4-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid CAS Name: 4-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-yl]-1-butanesulfonic acid IUPAC Name: 4-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid Traditional Name: 4-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid Formula: C13H15F3NO3S2+ MolecularWeight: 354.38831

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(S1)C=CC(=C2)C(F)(F)F)CCCCS(=O)(=O)O

Isomeric SMILES

CC1=[N+](C2=C(S1)C=CC(=C2)C(F)(F)F)CCCCS(=O)(=O)O

InChI

InChI=1S/C13H14F3NO3S2/c1-9-17(6-2-3-7-22(18,19)20)11-8-10(13(14,15)16)4-5-12(11)21-9/h4-5,8H,2-3,6-7H2,1H3/p+1