Cyclodisone

NSC-348949 · NSC-348948 · cyclodisone · Cyclic-SoSo · 1,5,2,4-Dioxadithiepane 2,2,4,4-tetraoxide

Identifikatoren & physikalische Daten

CAS No.	99591-73-8
Summenformel	C3H6O6S2
Durchschnittliche Molmasse	202,2 g/mol
Monoisotopische Masse	201,96058025 g/mol
SMILES	O=S1(=O)CS(=O)(=O)OCCO1
InChIKey	RYIRMSRYCSMGJA-UHFFFAOYSA-N
PubChem CID	57513
ChEMBL	CHEMBL1994476
DTXSID	DTXSID80244147

XLogP	-1,1
Polarare Oberfläche (TPSA)	104
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	6
Frei drehbare Bindungen	0
Schwere Atome	11
Formalladung	0
Komplexität	278
Löslichkeit	Water < 1 (mg/mL)Acetate buffer, pH 4 < 1 (mg/mL)Carbonate buffer, pH 9 < 1 (mg/mL)0.1 N HCl < 1 (mg/mL)0.1 N NaOH 10-13 (mg/mL)Ethanol (95%) < 1 (mg/mL)
Stability/Shelf Life	Bulk: Cyclodisone stored for 90 days at room temperature and at 50 °C under both dark and light conditions was stable (HPLC). Samples stored at 50 °C turned a light tan color. Solution: 180 mg of Cyclodisone was dissolved in 60 mL of DMSO/water (50/50, v/v). Aliquots of this solution (5 mL) were diluted to 10 mL with internal standard solution (5 mL, phenol 1.8 mg/mL in CH3CN/water, 20/80, v /v) and the concentration was determined over a 4 hour period using the HPLC system described below. The t90 was 320 min.
Dichte	1.693