methylbenzene; 2-sulfobenzene-1,3-dicarboxylate

Systemtic Name: methylbenzene; 2-sulfobenzene-1,3-dicarboxylate Openeye Name: 2-sulfobenzene-1,3-dicarboxylate; toluene CAS Name: 2-sulfobenzene-1,3-dicarboxylate; toluene IUPAC Name: 2-sulfobenzene-1,3-dicarboxylate; toluene Traditional Name: 2-sulfoisophthalate; toluene Formula: C15H12O7S-2 MolecularWeight: 336.31658

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1.C1=CC(=C(C(=C1)C(=O)[O-])S(=O)(=O)O)C(=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1.C1=CC(=C(C(=C1)C(=O)[O-])S(=O)(=O)O)C(=O)[O-]

InChI

InChI=1S/C8H6O7S.C7H8/c9-7(10)4-2-1-3-5(8(11)12)6(4)16(13,14)15;1-7-5-3-2-4-6-7/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);2-6H,1H3/p-2