3-[5-chloranyl-2-[(E)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[5-chloranyl-2-[(E)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[5-chloro-2-[(E)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[5-chloro-2-[(E)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[5-chloro-2-[(E)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[5-chloro-2-[(E)-2-ethoxybut-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C16H20ClNO4S2 MolecularWeight: 389.9173

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCS(=O)(=O)[O-])OCC

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCS(=O)(=O)[O-])/OCC

InChI

InChI=1S/C16H20ClNO4S2/c1-3-13(22-4-2)11-16-18(8-5-9-24(19,20)21)14-10-12(17)6-7-15(14)23-16/h6-7,10-11H,3-5,8-9H2,1-2H3/b13-11+