sodium 4-isothiocyanatobenzenesulfonic acid hydrate

Systemtic Name: sodium 4-isothiocyanatobenzenesulfonic acid hydrate Openeye Name: sodium 4-isothiocyanatobenzenesulfonic acid hydrate CAS Name: sodium 4-isothiocyanatobenzenesulfonic acid hydrate IUPAC Name: sodium 4-isothiocyanatobenzenesulfonic acid hydrate Traditional Name: sodium 4-isothiocyanatobesylic acid hydrate Formula: C7H7NNaO4S2+ MolecularWeight: 256.25455

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1N=C=S)S(=O)(=O)O.O.[Na+]

Isomeric SMILES

C1=CC(=CC=C1N=C=S)S(=O)(=O)O.O.[Na+]

InChI

InChI=1S/C7H5NO3S2.Na.H2O/c9-13(10,11)7-3-1-6(2-4-7)8-5-12;;/h1-4H,(H,9,10,11);;1H2/q;+1;