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Basic Information
CAS No.: 113036-87-6
Name: Primisulfuron
Molecular Structure:
Molecular Structure of 113036-87-6 (Primisulfuron)
Formula: C14H10F4N4O7S
Molecular Weight: 454.31
Synonyms: 2-[4,6-Bis(difluoromethoxy)pyrimidin-2-ylcarbamoylsulfamoyl]benzoic acid;
Density: 1.679 g/cm3
Melting Point: 203.1oC
PSA: 165.19000
LogP: 3.43270
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Specification

This chemical is called Benzoic acid, 2-[[[[[4,6-bis(difluoromethoxy)-2-pyrimidinyl]amino]carbonyl]amino]sulfonyl]-, and its systematic name is 2-({[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoyl}sulfamoyl)benzoic acid. With the molecular formula of C14H10F4N4O7S, its molecular weight is 454.31. The CAS registry number of this chemical is 113036-87-6.

Other characteristics of the Benzoic acid, 2-[[[[[4,6-bis(difluoromethoxy)-2-pyrimidinyl]amino]carbonyl]amino]sulfonyl]- can be summarised as followings: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.15; (4)ACD/LogD (pH 7.4): -1.52; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 11; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 136.61 Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 87.36 cm3; (15)Molar Volume: 270.5 cm3; (16)Polarizability: 34.63×10-24cm3; (17)Surface Tension: 62.3 dyne/cm; (18)Density: 1.679 g/cm3.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(Nc1nc(OC(F)F)cc(OC(F)F)n1)NS(=O)(=O)c2ccccc2C(=O)O
2.InChI: InChI=1/C14H10F4N4O7S/c15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24/h1-5,11-12H,(H,23,24)(H2,19,20,21,22,25)
3.InChIKey: GPGLBXMQFQQXDV-UHFFFAOYAN