(phenylmethyl) 3-hexyl-5-(3-hexyl-5-iodanyl-thiophen-2-yl)thiophene-2-carboxylate

Systemtic Name: (phenylmethyl) 3-hexyl-5-(3-hexyl-5-iodanyl-thiophen-2-yl)thiophene-2-carboxylate Openeye Name: benzyl 3-hexyl-5-(3-hexyl-5-iodo-2-thienyl)thiophene-2-carboxylate CAS Name: 3-hexyl-5-(3-hexyl-5-iodo-2-thiophenyl)-2-thiophenecarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate Traditional Name: 3-hexyl-5-(3-hexyl-5-iodo-2-thienyl)thiophene-2-carboxylic acid benzyl ester Formula: C28H35IO2S2 MolecularWeight: 594.61077

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=C(SC(=C1)C2=C(C=C(S2)I)CCCCCC)C(=O)OCC3=CC=CC=C3

Isomeric SMILES

CCCCCCC1=C(SC(=C1)C2=C(C=C(S2)I)CCCCCC)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C28H35IO2S2/c1-3-5-7-12-16-22-18-24(26-23(19-25(29)33-26)17-13-8-6-4-2)32-27(22)28(30)31-20-21-14-10-9-11-15-21/h9-11,14-15,18-19H,3-8,12-13,16-17,20H2,1-2H3