N-ethylethanamine; methylsulfonyl-(4-nitro-2-phenoxy-phenyl)sulfamic acid

Systemtic Name: N-ethylethanamine; methylsulfonyl-(4-nitro-2-phenoxy-phenyl)sulfamic acid Openeye Name: N-ethylethanamine; methylsulfonyl-(4-nitro-2-phenoxy-phenyl)sulfamic acid CAS Name: N-ethylethanamine; methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid IUPAC Name: N-ethylethanamine; methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid Traditional Name: diethylamine; mesyl-(4-nitro-2-phenoxy-phenyl)sulfamic acid Formula: C17H23N3O8S2 MolecularWeight: 461.50982

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Descriptors Computed from Structure

Canonical SMILES:

CCNCC.CS(=O)(=O)N(C1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2)S(=O)(=O)O

Isomeric SMILES

CCNCC.CS(=O)(=O)N(C1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2)S(=O)(=O)O

InChI

InChI=1S/C13H12N2O8S2.C4H11N/c1-24(18,19)15(25(20,21)22)12-8-7-10(14(16)17)9-13(12)23-11-5-3-2-4-6-11;1-3-5-4-2/h2-9H,1H3,(H,20,21,22);5H,3-4H2,1-2H3