sodium 3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinate

Systemtic Name: sodium 3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinate Openeye Name: sodium 3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinate CAS Name: sodium 3,5-bis[[(2,4-dimethylphenoxy)methylamino]-oxomethyl]benzenesulfinate IUPAC Name: sodium 3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinate Traditional Name: sodium 3,5-bis[(2,4-dimethylphenoxy)methylcarbamoyl]benzenesulfinate Formula: C26H27N2NaO6S MolecularWeight: 518.55715

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OCNC(=O)C2=CC(=CC(=C2)S(=O)[O-])C(=O)NCOC3=C(C=C(C=C3)C)C)C.[Na+]

Isomeric SMILES

CC1=CC(=C(C=C1)OCNC(=O)C2=CC(=CC(=C2)S(=O)[O-])C(=O)NCOC3=C(C=C(C=C3)C)C)C.[Na+]

InChI

InChI=1S/C26H28N2O6S.Na/c1-16-5-7-23(18(3)9-16)33-14-27-25(29)20-11-21(13-22(12-20)35(31)32)26(30)28-15-34-24-8-6-17(2)10-19(24)4;/h5-13H,14-15H2,1-4H3,(H,27,29)(H,28,30)(H,31,32);/q;+1/p-1