3-isoquinolin-1-ylpropane-1-sulfonic acid

Systemtic Name: 3-isoquinolin-1-ylpropane-1-sulfonic acid Openeye Name: 3-(1-isoquinolyl)propane-1-sulfonic acid CAS Name: 3-(1-isoquinolinyl)-1-propanesulfonic acid IUPAC Name: 3-isoquinolin-1-ylpropane-1-sulfonic acid Traditional Name: 3-(1-isoquinolyl)propane-1-sulfonic acid Formula: C12H13NO3S MolecularWeight: 251.30152

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CN=C2CCCS(=O)(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C=CN=C2CCCS(=O)(=O)O

InChI

InChI=1S/C12H13NO3S/c14-17(15,16)9-3-6-12-11-5-2-1-4-10(11)7-8-13-12/h1-2,4-5,7-8H,3,6,9H2,(H,14,15,16)