(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-(methylsulfonylmethyl)benzoate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-(methylsulfonylmethyl)benzoate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-(methylsulfonylmethyl)benzoate CAS Name: 4-(methylsulfonylmethyl)benzoic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester IUPAC Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-(methylsulfonylmethyl)benzoate Traditional Name: 4-(mesylmethyl)benzoic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C19H19ClO6S MolecularWeight: 410.86856

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)CC1=CC=C(C=C1)C(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3

Isomeric SMILES

CS(=O)(=O)CC1=CC=C(C=C1)C(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3

InChI

InChI=1S/C19H19ClO6S/c1-27(22,23)12-13-3-5-15(6-4-13)19(21)26-11-14-9-16(20)18-17(10-14)24-7-2-8-25-18/h3-6,9-10H,2,7-8,11-12H2,1H3