(3R)-1-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)hexane-3-sulfonic acid

Systemtic Name: (3R)-1-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)hexane-3-sulfonic acid Openeye Name: (3R)-1-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)hexane-3-sulfonic acid CAS Name: (3R)-1-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)-3-hexanesulfonic acid IUPAC Name: (3R)-1-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)hexane-3-sulfonic acid Traditional Name: (3R)-1-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)hexane-3-sulfonic acid Formula: C15H22NO4S2+ MolecularWeight: 344.46948

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(CC[N+]1=C(SC2=C1C=C(C=C2)OC)C)S(=O)(=O)O

Isomeric SMILES

CCC[C@H](CC[N+]1=C(SC2=C1C=C(C=C2)OC)C)S(=O)(=O)O

InChI

InChI=1S/C15H21NO4S2/c1-4-5-13(22(17,18)19)8-9-16-11(2)21-15-7-6-12(20-3)10-14(15)16/h6-7,10,13H,4-5,8-9H2,1-3H3/p+1/t13-/m1/s1