butane; 4-methyl-2-(phosphonomethyl)benzenesulfonate

Systemtic Name: butane; 4-methyl-2-(phosphonomethyl)benzenesulfonate Openeye Name: butane; 4-methyl-2-(phosphonomethyl)benzenesulfonate CAS Name: butane; 4-methyl-2-(phosphonomethyl)benzenesulfonate IUPAC Name: butane; 4-methyl-2-(phosphonomethyl)benzenesulfonate Traditional Name: 4-methyl-2-(phosphonomethyl)besylate; n-butane Formula: C12H20O6PS- MolecularWeight: 323.322361

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H11O6PS.C4H10/c1-6-2-3-8(16(12,13)14)7(4-6)5-15(9,10)11;1-3-4-2/h2-4H,5H2,1H3,(H2,9,10,11)(H,12,13,14);3-4H2,1-2H3/p-1