2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl 3-nitrobenzenesulfonate

Systemtic Name: 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl 3-nitrobenzenesulfonate Openeye Name: 2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethyl 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl ester IUPAC Name: 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid 2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethyl ester Formula: C22H29NO6S MolecularWeight: 435.53376

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H29NO6S/c1-21(2,3)16-22(4,5)17-9-11-19(12-10-17)28-13-14-29-30(26,27)20-8-6-7-18(15-20)23(24)25/h6-12,15H,13-14,16H2,1-5H3