1,3-bis(chloranyl)propan-2-one; 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoic acid

Systemtic Name: 1,3-bis(chloranyl)propan-2-one; 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoic acid Openeye Name: 1,3-dichloropropan-2-one; 4-methyl-2-(p-tolylsulfonylamino)pentanoic acid CAS Name: 1,3-dichloro-2-propanone; 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoic acid IUPAC Name: 1,3-dichloropropan-2-one; 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoic acid Traditional Name: 1,3-dichloroacetone; 4-methyl-2-(tosylamino)valeric acid Formula: C16H23Cl2NO5S MolecularWeight: 412.32852

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)O.C(C(=O)CCl)Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)O.C(C(=O)CCl)Cl

InChI

InChI=1S/C13H19NO4S.C3H4Cl2O/c1-9(2)8-12(13(15)16)14-19(17,18)11-6-4-10(3)5-7-11;4-1-3(6)2-5/h4-7,9,12,14H,8H2,1-3H3,(H,15,16);1-2H2