C19H22N2O3S2.2CH4O3S.1/2H2O
TL;DR: C19H22N2O3S2.2CH4O3S.1/2H2O (CAS 74667-81-5) is a chemical compound with molecular formula C21H30N2O9S4 and molecular weight 582.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methanesulfonic acid;3-methylsulfonyl-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
Also Known As: C19H22N2O3S2.2CH4O3S.1/2H2O, Piperazine, 1-(10,11-dihydro-8-(methylsulfonyl)dibenzo(b,f)thiepin-10-yl)-, S-oxide, methanesulfonate, hydrate (2:4:1), C19-H22-N2-O3-S2.2C-H4-O3-S.1/2H2-O, Methanesulfonic acid--2-(methanesulfonyl)-11-(piperazin-1-yl)-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f]thiepin-5-one (2/1), methanesulfonic acid; 3-methylsulfonyl-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
| Molecular Formula | C21H30N2O9S4 |
|---|---|
| Molecular Weight | 582.08 g/mol |
| LogP | 0.7672 |
| Topological Polar Surface Area | 175.22 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 2 |
| Exact Mass | 582.08344 |
| Heavy Atoms | 36 |
| Complexity | 1371.033 |
Chemical Identifiers
| CAS Number | 74667-81-5 |
|---|---|
| SMILES | CS(=O)(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3CC2N4CCNCC4.CS(=O)(=O)O.CS(=O)(=O)O |
Product Overview
C19H22N2O3S2.2CH4O3S.1/2H2O (CAS 74667-81-5), with molecular formula C21H30N2O9S4 and molecular weight 582.08 g/mol. IUPAC: methanesulfonic acid;3-methylsulfonyl-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide.
Chemical Property Profile of C19H22N2O3S2.2CH4O3S.1/2H2O
Property Insights of C19H22N2O3S2.2CH4O3S.1/2H2O
The XLogP value of 0.7672 suggests moderate lipophilicity, balancing water solubility and membrane permeability for C19H22N2O3S2.2CH4O3S.1/2H2O. The TPSA of 175.22 Ų indicates high polarity, suggesting C19H22N2O3S2.2CH4O3S.1/2H2O may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, C19H22N2O3S2.2CH4O3S.1/2H2O has 3 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C19H22N2O3S2.2CH4O3S.1/2H2O?
The CAS number of C19H22N2O3S2.2CH4O3S.1/2H2O is 74667-81-5.
What is the molecular formula of C19H22N2O3S2.2CH4O3S.1/2H2O?
The molecular formula of C19H22N2O3S2.2CH4O3S.1/2H2O is C21H30N2O9S4.
What is the molecular weight of C19H22N2O3S2.2CH4O3S.1/2H2O?
The molecular weight of C19H22N2O3S2.2CH4O3S.1/2H2O is 582.08 g/mol.
Where can I buy C19H22N2O3S2.2CH4O3S.1/2H2O?
You can request a quote for C19H22N2O3S2.2CH4O3S.1/2H2O directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C19H22N2O3S2.2CH4O3S.1/2H2O?
Yes, KEHONG BIO provides custom synthesis services for C19H22N2O3S2.2CH4O3S.1/2H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.