Methyl 5-chloro-N-(methoxycarbonylmethyl)-3-sulfamoylthiophene-2-carboxylate (906522-87-0)

The Methyl 5-chloro-N-(methoxycarbonylmethyl)-3-sulfamoylthiophene-2-carboxylate, with the cas registry number 906522-87-0, has the systematic name of methyl 5-chloro-3-[(2-methoxy-2-oxoethyl)sulfamoyl]thiophene-2-carboxylate. The molecular formula of the chemical is C₉H₁₀ClNO₆S₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 12; (6)ACD/BCF (pH 7.4): 8.13; (7)ACD/KOC (pH 5.5): 205.72; (8)ACD/KOC (pH 7.4): 139.39; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 126.6 Å²; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 69.04 cm³; (15)Molar Volume: 215.8 cm³; (16)Polarizability: 27.37×10^-24cm³; (17)Surface Tension: 53.2 dyne/cm; (18)Density: 1.518 g/cm³; (19)Flash Point: 244.3 °C; (20)Enthalpy of Vaporization: 74.49 kJ/mol; (21)Boiling Point: 480.4 °C at 760 mmHg; (22)Vapour Pressure: 2.18E-09 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c1c(sc(Cl)c1)C(=O)OC)NCC(=O)OC
(2)InChI: InChI=1/C9H10ClNO6S2/c1-16-7(12)4-11-19(14,15)5-3-6(10)18-8(5)9(13)17-2/h3,11H,4H2,1-2H3
(3)InChIKey: SHOKLCGTXCHVRZ-UHFFFAOYAJ