ethyl (3S)-3-azanyl-3-(5-bromanyl-3-chloranyl-2-oxidanyl-phenyl)propanoate; 4-methylbenzenesulfonic acid

Systemtic Name: ethyl (3S)-3-azanyl-3-(5-bromanyl-3-chloranyl-2-oxidanyl-phenyl)propanoate; 4-methylbenzenesulfonic acid Openeye Name: ethyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxy-phenyl)propanoate; 4-methylbenzenesulfonic acid CAS Name: (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid ethyl ester; 4-methylbenzenesulfonic acid IUPAC Name: ethyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate; 4-methylbenzenesulfonic acid Traditional Name: (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxy-phenyl)propionic acid ethyl ester; tosylic acid Formula: C18H21BrClNO6S MolecularWeight: 494.78444

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C1=CC(=CC(=C1O)Cl)Br)N.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCOC(=O)C[C@@H](C1=CC(=CC(=C1O)Cl)Br)N.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C11H13BrClNO3.C7H8O3S/c1-2-17-10(15)5-9(14)7-3-6(12)4-8(13)11(7)16;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,9,16H,2,5,14H2,1H3;2-5H,1H3,(H,8,9,10)/t9-;/m0./s1