VUFB-12492

2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methanesulfonic acid

Also Known As: 1-Piperazineethanol, 4-(2-chloro-10,11-dihydro-6-fluorodibenzo(b,f)thiepin-10-yl)-, dimethanesulfonate (salt)|2-[4-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol; methanesulfonic acid|Methanesulfonic acid--2-[4-(2-chloro-6-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazin-1-yl]ethan-1-ol (2/1)

Molecular Formula	C22H30ClFN2O7S3
Molecular Weight	584.08875 g/mol
LogP	2.8454
Topological Polar Surface Area	135.45 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	8
Rotatable Bonds	3
Exact Mass	584.08875
Monoisotopic Mass	584.08875
Heavy Atoms	36
Complexity	1192.198

Chemical Identifiers

CAS Number	73129-46-1
SMILES	CS(=O)(=O)O.CS(=O)(=O)O.C1CN(CCN1CCO)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=CC=C4F