3-phosphonatopentan-3-yl 4-methylbenzenesulfonate

Systemtic Name: 3-phosphonatopentan-3-yl 4-methylbenzenesulfonate Openeye Name: (1-ethyl-1-phosphonato-propyl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 3-phosphonatopentan-3-yl ester IUPAC Name: 3-phosphonatopentan-3-yl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (1-ethyl-1-phosphonato-propyl) ester Formula: C12H17O6PS-2 MolecularWeight: 320.298541

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)(OS(=O)(=O)C1=CC=C(C=C1)C)P(=O)([O-])[O-]

Isomeric SMILES

CCC(CC)(OS(=O)(=O)C1=CC=C(C=C1)C)P(=O)([O-])[O-]

InChI

InChI=1S/C12H19O6PS/c1-4-12(5-2,19(13,14)15)18-20(16,17)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3,(H2,13,14,15)/p-2