4-[4-[2-(methoxymethoxy)-4-propyl-phenyl]phenyl]-1-phosphono-butane-1-sulfonic acid

Systemtic Name: 4-[4-[2-(methoxymethoxy)-4-propyl-phenyl]phenyl]-1-phosphono-butane-1-sulfonic acid Openeye Name: 4-[4-[2-(methoxymethoxy)-4-propyl-phenyl]phenyl]-1-phosphono-butane-1-sulfonic acid CAS Name: 4-[4-[2-(methoxymethoxy)-4-propylphenyl]phenyl]-1-phosphono-1-butanesulfonic acid IUPAC Name: 4-[4-[2-(methoxymethoxy)-4-propylphenyl]phenyl]-1-phosphonobutane-1-sulfonic acid Traditional Name: 4-[4-[2-(methoxymethoxy)-4-propyl-phenyl]phenyl]-1-phosphono-butane-1-sulfonic acid Formula: C21H29O8PS MolecularWeight: 472.488921

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=C(C=C1)C2=CC=C(C=C2)CCCC(P(=O)(O)O)S(=O)(=O)O)OCOC

Isomeric SMILES

CCCC1=CC(=C(C=C1)C2=CC=C(C=C2)CCCC(P(=O)(O)O)S(=O)(=O)O)OCOC

InChI

InChI=1S/C21H29O8PS/c1-3-5-17-10-13-19(20(14-17)29-15-28-2)18-11-8-16(9-12-18)6-4-7-21(30(22,23)24)31(25,26)27/h8-14,21H,3-7,15H2,1-2H3,(H2,22,23,24)(H,25,26,27)