Benzoic acid,5-(aminosulfonyl)-2-methoxy-, methyl ester

The Methyl 2-methoxy-5-sulfamoylbenzoate, with the CAS registry number 33045-52-2 and EINECS registry number 251-358-1, is also known as Methyl 5-(Aminosulfonyl)-2-methoxybenzoate. It belongs to the following product categories: Fine chemical & intermediates; Organic Building Blocks; Sulfonamides/Sulfinamides; Sulfur Compounds. And the molecular formula of this chemical is C₉H₁₁NO₅S. What's more, it is usually used as intermediate of sulpiride.

The physical properties of Methyl 2-methoxy-5-sulfamoylbenzoate are as following: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.78; (4)ACD/LogD (pH 7.4): 0.78; (5)ACD/BCF (pH 5.5): 2.3; (6)ACD/BCF (pH 7.4): 2.29; (7)ACD/KOC (pH 5.5): 63.1; (8)ACD/KOC (pH 7.4): 62.92; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 81.29 ?2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 56.66 cm3; (15)Molar Volume: 180.2 cm3; (16)Polarizability: 22.46 10-24cm3; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.36 g/cm3; (19)Flash Point: 219.8 °C; (20)Enthalpy of Vaporization: 69.68 kJ/mol; (21)Boiling Point: 439.8 °C at 760 mmHg; (22)Vapour Pressure: 6.2E-08 mmHg at 25°C.

Uses of Methyl 2-methoxy-5-sulfamoylbenzoate: It can react with ethanol to produce ethyl 5-sulfamoyl-o-anisate. This reaction will need reagent H₂SO₄. The reaction time is 12 hours with heating, and the yield is about 98%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(OC)c(C(=O)OC)c1)N
(2)InChI: InChI=1/C9H11NO5S/c1-14-8-4-3-6(16(10,12)13)5-7(8)9(11)15-2/h3-5H,1-2H3,(H2,10,12,13)
(3)InChIKey: MKDYDRQLKPGNNU-UHFFFAOYAY