2,5-diisothiocyanatobenzenesulfonic acid hydrate

Systemtic Name: 2,5-diisothiocyanatobenzenesulfonic acid hydrate Openeye Name: 2,5-diisothiocyanatobenzenesulfonic acid hydrate CAS Name: 2,5-diisothiocyanatobenzenesulfonic acid hydrate IUPAC Name: 2,5-diisothiocyanatobenzenesulfonic acid hydrate Traditional Name: 2,5-diisothiocyanatobesylic acid hydrate Formula: C8H6N2O4S3 MolecularWeight: 290.33924

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H4N2O3S3.H2O/c11-16(12,13)8-3-6(9-4-14)1-2-7(8)10-5-15;/h1-3H,(H,11,12,13);1H2