4-fluoranyl-3-nitro-benzenesulfonic acid; (phenylmethyl) carbamimidothioate

Systemtic Name: 4-fluoranyl-3-nitro-benzenesulfonic acid; (phenylmethyl) carbamimidothioate Openeye Name: 2-benzylisothiourea; 4-fluoro-3-nitro-benzenesulfonic acid CAS Name: carbamimidothioic acid (phenylmethyl) ester; 4-fluoro-3-nitrobenzenesulfonic acid IUPAC Name: benzyl carbamimidothioate; 4-fluoro-3-nitrobenzenesulfonic acid Traditional Name: 2-benzylisothiourea; 4-fluoro-3-nitro-besylic acid Formula: C14H14FN3O5S2 MolecularWeight: 387.406463

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC(=N)N.C1=CC(=C(C=C1S(=O)(=O)O)[N+](=O)[O-])F

Isomeric SMILES

C1=CC=C(C=C1)CSC(=N)N.C1=CC(=C(C=C1S(=O)(=O)O)[N+](=O)[O-])F

InChI

InChI=1S/C8H10N2S.C6H4FNO5S/c9-8(10)11-6-7-4-2-1-3-5-7;7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-5H,6H2,(H3,9,10);1-3H,(H,11,12,13)