ethane-1,2-disulfonic acid; 5-ethyl-4-phenyl-1,3-oxazole; dihydrate

Systemtic Name: ethane-1,2-disulfonic acid; 5-ethyl-4-phenyl-1,3-oxazole; dihydrate Openeye Name: ethane-1,2-disulfonic acid; 5-ethyl-4-phenyl-oxazole; dihydrate CAS Name: ethane-1,2-disulfonic acid; 5-ethyl-4-phenyloxazole; dihydrate IUPAC Name: ethane-1,2-disulfonic acid; 5-ethyl-4-phenyl-1,3-oxazole; dihydrate Traditional Name: ethane-1,2-disulfonic acid; 5-ethyl-4-phenyl-oxazole; dihydrate Formula: C13H21NO9S2 MolecularWeight: 399.43714

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(N=CO1)C2=CC=CC=C2.C(CS(=O)(=O)O)S(=O)(=O)O.O.O

Isomeric SMILES

CCC1=C(N=CO1)C2=CC=CC=C2.C(CS(=O)(=O)O)S(=O)(=O)O.O.O

InChI

InChI=1S/C11H11NO.C2H6O6S2.2H2O/c1-2-10-11(12-8-13-10)9-6-4-3-5-7-9;3-9(4,5)1-2-10(6,7)8;;/h3-8H,2H2,1H3;1-2H2,(H,3,4,5)(H,6,7,8);2*1H2