3-[5-chloranyl-2-[(E)-2-ethoxybut-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[5-chloranyl-2-[(E)-2-ethoxybut-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid Openeye Name: 3-[5-chloro-2-[(E)-2-ethoxybut-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid CAS Name: 3-[5-chloro-2-[(E)-2-ethoxybut-1-enyl]-1,3-benzoxazol-3-ium-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[5-chloro-2-[(E)-2-ethoxybut-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid Traditional Name: 3-[5-chloro-2-[(E)-2-ethoxybut-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid Formula: C16H21ClNO5S+ MolecularWeight: 374.85964

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)Cl)CCCS(=O)(=O)O)OCC

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(O1)C=CC(=C2)Cl)CCCS(=O)(=O)O)/OCC

InChI

InChI=1S/C16H20ClNO5S/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/p+1/b13-11+