methanesulfonic acid; 1-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; hydrate

Systemtic Name: methanesulfonic acid; 1-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; hydrate Openeye Name: methanesulfonic acid; 1-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; hydrate CAS Name: methanesulfonic acid; 1-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; hydrate IUPAC Name: methanesulfonic acid; 1-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; hydrate Traditional Name: mesylic acid; 1-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; hydrate Formula: C20H28N2O5S3 MolecularWeight: 472.64172

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CS(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCNCC4.CS(=O)(=O)O.O

Isomeric SMILES

CS(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCNCC4.CS(=O)(=O)O.O

InChI

InChI=1S/C19H22N2OS2.CH4O3S.H2O/c1-24(22)15-6-7-19-16(13-15)17(21-10-8-20-9-11-21)12-14-4-2-3-5-18(14)23-19;1-5(2,3)4;/h2-7,13,17,20H,8-12H2,1H3;1H3,(H,2,3,4);1H2