4-[3-[2-(3-methylbutyl)phenoxy]phenyl]-1-phosphono-butane-1-sulfonic acid

Systemtic Name: 4-[3-[2-(3-methylbutyl)phenoxy]phenyl]-1-phosphono-butane-1-sulfonic acid Openeye Name: 4-[3-(2-isopentylphenoxy)phenyl]-1-phosphono-butane-1-sulfonic acid CAS Name: 4-[3-[2-(3-methylbutyl)phenoxy]phenyl]-1-phosphono-1-butanesulfonic acid IUPAC Name: 4-[3-[2-(3-methylbutyl)phenoxy]phenyl]-1-phosphonobutane-1-sulfonic acid Traditional Name: 4-[3-(2-isoamylphenoxy)phenyl]-1-phosphono-butane-1-sulfonic acid Formula: C21H29O7PS MolecularWeight: 456.489521

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC1=CC=CC=C1OC2=CC=CC(=C2)CCCC(P(=O)(O)O)S(=O)(=O)O

Isomeric SMILES

CC(C)CCC1=CC=CC=C1OC2=CC=CC(=C2)CCCC(P(=O)(O)O)S(=O)(=O)O

InChI

InChI=1S/C21H29O7PS/c1-16(2)13-14-18-9-3-4-11-20(18)28-19-10-5-7-17(15-19)8-6-12-21(29(22,23)24)30(25,26)27/h3-5,7,9-11,15-16,21H,6,8,12-14H2,1-2H3,(H2,22,23,24)(H,25,26,27)