5-[3-heptadecyl-4-(4-nitrophenyl)sulfanyl-5-oxidanylidene-4H-pyrazol-1-yl]-2-phenoxy-benzenesulfonic acid

Systemtic Name: 5-[3-heptadecyl-4-(4-nitrophenyl)sulfanyl-5-oxidanylidene-4H-pyrazol-1-yl]-2-phenoxy-benzenesulfonic acid Openeye Name: 5-[3-heptadecyl-4-(4-nitrophenyl)sulfanyl-5-oxo-4H-pyrazol-1-yl]-2-phenoxy-benzenesulfonic acid CAS Name: 5-[3-heptadecyl-4-[(4-nitrophenyl)thio]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid IUPAC Name: 5-[3-heptadecyl-4-(4-nitrophenyl)sulfanyl-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid Traditional Name: 5-[3-heptadecyl-5-keto-4-[(4-nitrophenyl)thio]-2-pyrazolin-1-yl]-2-phenoxy-besylic acid Formula: C38H49N3O7S2 MolecularWeight: 723.94156

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1SC2=CC=C(C=C2)[N+](=O)[O-])C3=CC(=C(C=C3)OC4=CC=CC=C4)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1SC2=CC=C(C=C2)[N+](=O)[O-])C3=CC(=C(C=C3)OC4=CC=CC=C4)S(=O)(=O)O

InChI

InChI=1S/C38H49N3O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-34-37(49-33-26-23-30(24-27-33)41(43)44)38(42)40(39-34)31-25-28-35(36(29-31)50(45,46)47)48-32-20-17-16-18-21-32/h16-18,20-21,23-29,37H,2-15,19,22H2,1H3,(H,45,46,47)