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906522-87-0

Basic Information
CAS No.: 906522-87-0
Name: Methyl 5-Chloro-N-(Methoxycarbonylmethyl)-3-Sulfamoyl-Thiophene-2-Carboxylate
Molecular Structure:
Molecular Structure of 906522-87-0 (Methyl 5-Chloro-N-(Methoxycarbonylmethyl)-3-Sulfamoyl-Thiophene-2-Carboxylate)
Formula: C9H10ClNO6S2
Molecular Weight: 327.76
Synonyms: methyl 5-chloro-3-[(2-methoxy-2-oxoethyl)sulfamoyl]thiophene-2-carboxylate;2-thiophenecarboxylic acid, 5-chloro-3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester;methyl 5-chloro-3-[(2-methoxy-2-oxoethyl)sulfamoyl]thiophene-2-carboxylate;
EINECS: 618-611-1
Density: 1.518 g/cm3
Boiling Point: 480.4 °C at 760 mmHg
Flash Point: 244.3 °C
PSA: 135.39000
LogP: 2.11110
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Specification

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