5,6-Dihydro-6-methyl-4-oxo-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride (120279-87-0)

The 5,6-Dihydro-6-methyl-4-oxo-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride, with the CAS registry number 120279-87-0, has molecular formula C₈H₇ClO₃S₃. And its molecular weight is 282.791. What's more, its IUPAC name and systematic name are the same which is called 6-methyl-4-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonyl chloride.

Physical properties about this chemical are: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.22; (4)ACD/LogD (pH 7.4): 2.22; (5)ACD/BCF (pH 5.5): 28.72; (6)ACD/BCF (pH 7.4): 28.72; (7)ACD/KOC (pH 5.5): 384.96; (8)ACD/KOC (pH 7.4): 384.96; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.625; (13)Molar Refractivity: 63.11 cm³; (14)Molar Volume: 178.3 cm³; (15)Surface Tension: 56.8 dyne/cm; (16)Density: 1.585 g/cm³; (17)Flash Point: 231.5 °C; (18)Enthalpy of Vaporization: 71.96 kJ/mol; (19)Boiling Point: 459.1 °C at 760 mmHg; (20)Vapour Pressure: 1.3E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClS(=O)(=O)c1cc2c(s1)SC(C)CC2=O
(2)InChI: InChI=1/C8H7ClO3S3/c1-4-2-6(10)5-3-7(15(9,11)12)14-8(5)13-4/h3-4H,2H2,1H3
(3)InChIKey: ULWSBNDSDFOIHY-UHFFFAOYAK