Methyl 2-(Isocyanatosulfonyl)benzoate - CAS 74222-95-0
Catalog: |
BB060347 |
Product Name: |
Methyl 2-(Isocyanatosulfonyl)benzoate |
CAS: |
74222-95-0 |
Synonyms: |
(2-Carbomethoxyphenyl)sulfonyl Isocyanate; 2-(Carbomethoxy)benzenesulfonyl Isocyanate; 2-(Methoxycarbonyl)benzenesulfonyl Isocyanate; 2-(Methoxycarbonyl)phenylsulfonyl Isocyanate |
IUPAC Name: | methyl 2-isocyanatosulfonylbenzoate |
Description: | Methyl 2-(Isocyanatosulfonyl)benzoate is an intermediate in the synthesis of Metsulfuron (M227745), a powerful herbicide used in the control of pests and protection of crops and produce. |
Molecular Weight: | 241.22 |
Molecular Formula: | C9H7NO5S |
Canonical SMILES: | COC(=O)C1=CC=CC=C1S(=O)(=O)N=C=O |
InChI: | InChI=1S/C9H7NO5S/c1-15-9(12)7-4-2-3-5-8(7)16(13,14)10-6-11/h2-5H,1H3 |
InChI Key: | HVQWYKPSNHGIDD-UHFFFAOYSA-N |
Appearance: | Liquid |
References: | Anderson, J. et al. J. Agric. Food Chem., 37, 1429 (1989); Ivany, J. et al. Can. J. Plant Sci., 67, 1083 (1987). |
Complexity: | 404 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 241.0044935 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 241.0044935 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 98.2Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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