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99283-01-9

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Basic Information
CAS No.: 99283-01-9
Name: Bensulfuron
Molecular Structure:
Molecular Structure of 99283-01-9 (Bensulfuron)
Formula: C15H16N4O7S
Molecular Weight: 396.381
Synonyms: Bensulfuron;
Density: 1.524 g/cm3
Melting Point: 185-188oC
PSA: 165.19000
LogP: 2.38820
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    Bensulfuron Basic information Product Name: Bensulfuron Synonyms: BENSULFURON;a-[(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-o-toluic acid;2-[[[[[(4,6-dimethox

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Specification

The IUPAC name of Bensulfuron is 2-[(4,6-Dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid. With the CAS registry number 99283-01-9, it is also named as Benzoic acid, 2-((((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)methyl)-. In addition, its molecular formula is C15H16N4O7S and its molecular weight is 396.37. Furthermore, this chemical is used for controling in broad-leaved weeds in paddy field.

The other characteristics of Bensulfuron can be summarized as: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.31; (4)ACD/LogD (pH 7.4): -2.05; (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: 5; (12)XLogP3-AA: 1.3; (13)Rotatable Bond Count: 7; (14)Tautomer Count: 5; (15)Exact Mass: 396.07397; (16)MonoIsotopic Mass: 396.07397; (17)Topological Polar Surface Area: 165; (18)Heavy Atom Count: 27; (19)Complexity: 612; (20)Index of Refraction: 1.621; (21)Molar Refractivity: 91.56 cm3; (22)Molar Volume: 260 cm3; (23)Polarizability: 36.29×10-24cm3; (24)Surface Tension: 72.2 dyne/cm; (25)Density: 1.524 g/cm3.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)Cc2ccccc2C(=O)O
(2)InChI:InChI=1/C15H16N4O7S/c1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22)
(3)InChIKey:PPWBRCCBKOWDNB-UHFFFAOYAN
(4)Std. InChI:InChI=1S/C15H16N4O7S/c1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22)
(5)Std. InChIKey:PPWBRCCBKOWDNB-UHFFFAOYSA-N