(4-tert-butyl-2,6-dimethyl-phenyl)methyl 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: (4-tert-butyl-2,6-dimethyl-phenyl)methyl 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: (4-tert-butyl-2,6-dimethyl-phenyl)methyl 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid (4-tert-butyl-2,6-dimethylphenyl)methyl ester IUPAC Name: (4-tert-butyl-2,6-dimethylphenyl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid (4-tert-butyl-2,6-dimethyl-benzyl) ester Formula: C26H34ClNO4S MolecularWeight: 492.07046

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H34ClNO4S/c1-18-14-21(26(3,4)5)15-19(2)22(18)17-32-25(29)20-10-11-23(27)24(16-20)33(30,31)28-12-8-6-7-9-13-28/h10-11,14-16H,6-9,12-13,17H2,1-5H3