[5,5-bis(butylsulfanyl)-2,3-bis(oxidanyl)pentyl] 4-nitrobenzoate

Systemtic Name: [5,5-bis(butylsulfanyl)-2,3-bis(oxidanyl)pentyl] 4-nitrobenzoate Openeye Name: [5,5-bis(butylsulfanyl)-2,3-dihydroxy-pentyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [5,5-bis(butylthio)-2,3-dihydroxypentyl] ester IUPAC Name: [5,5-bis(butylsulfanyl)-2,3-dihydroxypentyl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [5,5-bis(butylthio)-2,3-dihydroxy-pentyl] ester Formula: C20H31NO6S2 MolecularWeight: 445.59324

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC(CC(C(COC(=O)C1=CC=C(C=C1)[N+](=O)[O-])O)O)SCCCC

Isomeric SMILES

CCCCSC(CC(C(COC(=O)C1=CC=C(C=C1)[N+](=O)[O-])O)O)SCCCC

InChI

InChI=1S/C20H31NO6S2/c1-3-5-11-28-19(29-12-6-4-2)13-17(22)18(23)14-27-20(24)15-7-9-16(10-8-15)21(25)26/h7-10,17-19,22-23H,3-6,11-14H2,1-2H3