4-octylphenol; 2-(2-oxidanidylphenyl)sulfanylphenolate

Systemtic Name: 4-octylphenol; 2-(2-oxidanidylphenyl)sulfanylphenolate Openeye Name: 4-octylphenol; 2-(2-oxidophenyl)sulfanylphenolate CAS Name: 4-octylphenol; 2-[(2-oxidophenyl)thio]phenolate IUPAC Name: 4-octylphenol; 2-(2-oxidophenyl)sulfanylphenolate Traditional Name: 4-octylphenol; 2-[(2-oxidophenyl)thio]phenolate Formula: C40H52O4S-2 MolecularWeight: 628.90348

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC=C(C=C1)O.CCCCCCCCC1=CC=C(C=C1)O.C1=CC=C(C(=C1)[O-])SC2=CC=CC=C2[O-]

Isomeric SMILES

CCCCCCCCC1=CC=C(C=C1)O.CCCCCCCCC1=CC=C(C=C1)O.C1=CC=C(C(=C1)[O-])SC2=CC=CC=C2[O-]

InChI

InChI=1S/2C14H22O.C12H10O2S/c2*1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14/h2*9-12,15H,2-8H2,1H3;1-8,13-14H/p-2