(2,4,6-tritert-butylphenyl) 2-nitro-4-phenylsulfanyl-butanoate

Systemtic Name: (2,4,6-tritert-butylphenyl) 2-nitro-4-phenylsulfanyl-butanoate Openeye Name: (2,4,6-tritert-butylphenyl) 2-nitro-4-phenylsulfanyl-butanoate CAS Name: 2-nitro-4-(phenylthio)butanoic acid (2,4,6-tritert-butylphenyl) ester IUPAC Name: (2,4,6-tritert-butylphenyl) 2-nitro-4-phenylsulfanylbutanoate Traditional Name: 2-nitro-4-(phenylthio)butyric acid (2,4,6-tritert-butylphenyl) ester Formula: C28H39NO4S MolecularWeight: 485.67856

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)OC(=O)C(CCSC2=CC=CC=C2)[N+](=O)[O-])C(C)(C)C

Isomeric SMILES

CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)OC(=O)C(CCSC2=CC=CC=C2)[N+](=O)[O-])C(C)(C)C

InChI

InChI=1S/C28H39NO4S/c1-26(2,3)19-17-21(27(4,5)6)24(22(18-19)28(7,8)9)33-25(30)23(29(31)32)15-16-34-20-13-11-10-12-14-20/h10-14,17-18,23H,15-16H2,1-9H3