1-(3-chloranyl-1-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid

Systemtic Name: 1-(3-chloranyl-1-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid Openeye Name: 1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; methanesulfonic acid CAS Name: 1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid IUPAC Name: 1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine; methanesulfonic acid Traditional Name: 1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methyl-piperazine; mesylic acid Formula: C21H28ClFN2O6S3 MolecularWeight: 555.103223

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C(C=C(C=C24)Cl)F.CS(=O)(=O)O.CS(=O)(=O)O

Isomeric SMILES

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C(C=C(C=C24)Cl)F.CS(=O)(=O)O.CS(=O)(=O)O

InChI

InChI=1S/C19H20ClFN2S.2CH4O3S/c1-22-6-8-23(9-7-22)17-10-13-4-2-3-5-18(13)24-19-15(17)11-14(20)12-16(19)21;2*1-5(2,3)4/h2-5,11-12,17H,6-10H2,1H3;2*1H3,(H,2,3,4)