2-(2-bromoethylsulfanylmethyl)-3,3-dimethyl-2-(sulfonylamino)butanoic acid; but-2-ynoxybenzene

Systemtic Name: 2-(2-bromoethylsulfanylmethyl)-3,3-dimethyl-2-(sulfonylamino)butanoic acid; but-2-ynoxybenzene Openeye Name: 2-(2-bromoethylsulfanylmethyl)-3,3-dimethyl-2-(sulfonylamino)butanoic acid; but-2-ynoxybenzene CAS Name: 2-[(2-bromoethylthio)methyl]-3,3-dimethyl-2-(sulfonylamino)butanoic acid; but-2-ynoxybenzene IUPAC Name: 2-(2-bromoethylsulfanylmethyl)-3,3-dimethyl-2-(sulfonylamino)butanoic acid; but-2-ynoxybenzene Traditional Name: 2-[(2-bromoethylthio)methyl]-3,3-dimethyl-2-(sulfonylamino)butyric acid; but-2-ynoxybenzene Formula: C19H26BrNO5S2 MolecularWeight: 492.44744

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=CC=C1.CC(C)(C)C(CSCCBr)(C(=O)O)N=S(=O)=O

Isomeric SMILES

CC#CCOC1=CC=CC=C1.CC(C)(C)C(CSCCBr)(C(=O)O)N=S(=O)=O

InChI

InChI=1S/C10H10O.C9H16BrNO4S2/c1-2-3-9-11-10-7-5-4-6-8-10;1-8(2,3)9(7(12)13,11-17(14)15)6-16-5-4-10/h4-8H,9H2,1H3;4-6H2,1-3H3,(H,12,13)