4-isothiocyanatobenzenesulfonic acid

Systemtic Name: 4-isothiocyanatobenzenesulfonic acid Openeye Name: 4-isothiocyanatobenzenesulfonic acid CAS Name: 4-isothiocyanatobenzenesulfonic acid IUPAC Name: 4-isothiocyanatobenzenesulfonic acid Traditional Name: 4-isothiocyanatobesylic acid Formula: C7H5NO3S2 MolecularWeight: 221.205429

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1N=C=S)S(=O)(=O)O

Isomeric SMILES

[13CH]1=[13CH][13C](=[13CH][13CH]=[13C]1N=C=S)S(=O)(=O)O

InChI

InChI=1S/C7H5NO3S2/c9-13(10,11)7-3-1-6(2-4-7)8-5-12/h1-4H,(H,9,10,11)/i1+1,2+1,3+1,4+1,6+1,7+1