[2-[[(2S)-2-ethylhexyl]amino]-2-oxidanylidene-ethyl] 2-chloranyl-5-methylsulfonyl-benzoate

Systemtic Name: [2-[[(2S)-2-ethylhexyl]amino]-2-oxidanylidene-ethyl] 2-chloranyl-5-methylsulfonyl-benzoate Openeye Name: [2-[[(2S)-2-ethylhexyl]amino]-2-oxo-ethyl] 2-chloro-5-methylsulfonyl-benzoate CAS Name: 2-chloro-5-methylsulfonylbenzoic acid [2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate Traditional Name: 2-chloro-5-mesyl-benzoic acid [2-[[(2S)-2-ethylhexyl]amino]-2-keto-ethyl] ester Formula: C18H26ClNO5S MolecularWeight: 403.92074

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CNC(=O)COC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)Cl

Isomeric SMILES

CCCC[C@H](CC)CNC(=O)COC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)Cl

InChI

InChI=1S/C18H26ClNO5S/c1-4-6-7-13(5-2)11-20-17(21)12-25-18(22)15-10-14(26(3,23)24)8-9-16(15)19/h8-10,13H,4-7,11-12H2,1-3H3,(H,20,21)/t13-/m0/s1