4-methylbenzenesulfonic acid; (phenylmethyl) 7-azanylheptanoate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) 7-azanylheptanoate Openeye Name: benzyl 7-aminoheptanoate; 4-methylbenzenesulfonic acid CAS Name: 7-aminoheptanoic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl 7-aminoheptanoate; 4-methylbenzenesulfonic acid Traditional Name: 7-aminoenanthic acid benzyl ester; tosylic acid Formula: C21H29NO5S MolecularWeight: 407.52366

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)CCCCCCN

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)CCCCCCN

InChI

InChI=1S/C14H21NO2.C7H8O3S/c15-11-7-2-1-6-10-14(16)17-12-13-8-4-3-5-9-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,8-9H,1-2,6-7,10-12,15H2;2-5H,1H3,(H,8,9,10)