(4-tert-butyl-2,6-dimethyl-phenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: (4-tert-butyl-2,6-dimethyl-phenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: (4-tert-butyl-2,6-dimethyl-phenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid (4-tert-butyl-2,6-dimethylphenyl)methyl ester IUPAC Name: (4-tert-butyl-2,6-dimethylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid (4-tert-butyl-2,6-dimethyl-benzyl) ester Formula: C26H35NO4S MolecularWeight: 457.6254

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3)C)C(C)(C)C

Isomeric SMILES

CC1=CC(=CC(=C1COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3)C)C(C)(C)C

InChI

InChI=1S/C26H35NO4S/c1-19-16-22(26(3,4)5)17-20(2)24(19)18-31-25(28)21-10-12-23(13-11-21)32(29,30)27-14-8-6-7-9-15-27/h10-13,16-17H,6-9,14-15,18H2,1-5H3