(E)-4-(5-bromanyl-2-methyl-1,3-benzoxazol-3-ium-3-yl)but-1-ene-1-sulfonic acid

Systemtic Name: (E)-4-(5-bromanyl-2-methyl-1,3-benzoxazol-3-ium-3-yl)but-1-ene-1-sulfonic acid Openeye Name: (E)-4-(5-bromo-2-methyl-1,3-benzoxazol-3-ium-3-yl)but-1-ene-1-sulfonic acid CAS Name: (E)-4-(5-bromo-2-methyl-1,3-benzoxazol-3-ium-3-yl)-1-butene-1-sulfonic acid IUPAC Name: (E)-4-(5-bromo-2-methyl-1,3-benzoxazol-3-ium-3-yl)but-1-ene-1-sulfonic acid Traditional Name: (E)-4-(5-bromo-2-methyl-1,3-benzoxazol-3-ium-3-yl)but-1-ene-1-sulfonic acid Formula: C12H13BrNO4S+ MolecularWeight: 347.20492

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(O1)C=CC(=C2)Br)CCC=CS(=O)(=O)O

Isomeric SMILES

CC1=[N+](C2=C(O1)C=CC(=C2)Br)CC/C=C/S(=O)(=O)O

InChI

InChI=1S/C12H12BrNO4S/c1-9-14(6-2-3-7-19(15,16)17)11-8-10(13)4-5-12(11)18-9/h3-5,7-8H,2,6H2,1H3/p+1/b7-3+