1-methyl-4-sulfosulfonyl-benzene; naphthalen-2-yl (E)-3-(2-carbamimidoyl-4-nitro-phenyl)prop-2-enoate

Systemtic Name: 1-methyl-4-sulfosulfonyl-benzene; naphthalen-2-yl (E)-3-(2-carbamimidoyl-4-nitro-phenyl)prop-2-enoate Openeye Name: 1-methyl-4-sulfosulfonyl-benzene; 2-naphthyl (E)-3-(2-carbamimidoyl-4-nitro-phenyl)prop-2-enoate CAS Name: (E)-3-(2-carbamimidoyl-4-nitrophenyl)-2-propenoic acid 2-naphthalenyl ester; 1-methyl-4-sulfosulfonylbenzene IUPAC Name: 1-methyl-4-sulfosulfonylbenzene; naphthalen-2-yl (E)-3-(2-carbamimidoyl-4-nitrophenyl)prop-2-enoate Traditional Name: (E)-3-(2-amidino-4-nitro-phenyl)acrylic acid 2-naphthyl ester; 1-methyl-4-sulfosulfonyl-benzene Formula: C27H23N3O9S2 MolecularWeight: 597.61622

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)S(=O)(=O)O.C1=CC=C2C=C(C=CC2=C1)OC(=O)C=CC3=C(C=C(C=C3)[N+](=O)[O-])C(=N)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)S(=O)(=O)O.C1=CC=C2C=C(C=CC2=C1)OC(=O)/C=C/C3=C(C=C(C=C3)[N+](=O)[O-])C(=N)N

InChI

InChI=1S/C20H15N3O4.C7H8O5S2/c21-20(22)18-12-16(23(25)26)8-5-14(18)7-10-19(24)27-17-9-6-13-3-1-2-4-15(13)11-17;1-6-2-4-7(5-3-6)13(8,9)14(10,11)12/h1-12H,(H3,21,22);2-5H,1H3,(H,10,11,12)/b10-7+;