(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate; 1,1-bis(oxidanylidene)-1,2-benzothiazol-3-one

Systemtic Name: (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate; 1,1-bis(oxidanylidene)-1,2-benzothiazol-3-one Openeye Name: (3R)-3-acetoxy-4-(trimethylammonio)butanoate; 1,1-dioxo-1,2-benzothiazol-3-one CAS Name: (3R)-3-acetyloxy-4-(trimethylammonio)butanoate; 1,1-dioxo-1,2-benzothiazol-3-one IUPAC Name: (3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate; 1,1-dioxo-1,2-benzothiazol-3-one Traditional Name: (3R)-3-acetoxy-4-(trimethylammonio)butyrate; 1,1-diketo-1,2-benzothiazol-3-one Formula: C16H22N2O7S MolecularWeight: 386.42008

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.C1=CC=C2C(=C1)C(=O)NS2(=O)=O

Isomeric SMILES

CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.C1=CC=C2C(=C1)C(=O)NS2(=O)=O

InChI

InChI=1S/C9H17NO4.C7H5NO3S/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h8H,5-6H2,1-4H3;1-4H,(H,8,9)/t8-;/m1./s1