3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid

Systemtic Name: 3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid Openeye Name: 3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid CAS Name: 3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)-1-propanesulfonic acid IUPAC Name: 3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid Traditional Name: 3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid Formula: C12H16NO4S+ MolecularWeight: 270.32474

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OC(=[N+]2CCCS(=O)(=O)O)C

Isomeric SMILES

CC1=CC2=C(C=C1)OC(=[N+]2CCCS(=O)(=O)O)C

InChI

InChI=1S/C12H15NO4S/c1-9-4-5-12-11(8-9)13(10(2)17-12)6-3-7-18(14,15)16/h4-5,8H,3,6-7H2,1-2H3/p+1