Methyl 3-(Methylsulfonyl)benzoate - CAS 22821-69-8
Catalog: |
BB017757 |
Product Name: |
Methyl 3-(Methylsulfonyl)benzoate |
CAS: |
22821-69-8 |
Synonyms: |
3-methylsulfonylbenzoic acid methyl ester; methyl 3-methylsulfonylbenzoate |
IUPAC Name: | methyl 3-methylsulfonylbenzoate |
Description: | Methyl 3-(Methylsulfonyl)benzoate (CAS# 22821-69-8) is a useful research chemical. |
Molecular Weight: | 214.24 |
Molecular Formula: | C9H10O4S |
Canonical SMILES: | COC(=O)C1=CC(=CC=C1)S(=O)(=O)C |
InChI: | InChI=1S/C9H10O4S/c1-13-9(10)7-4-3-5-8(6-7)14(2,11)12/h3-6H,1-2H3 |
InChI Key: | QJLLSNKBORJJHO-UHFFFAOYSA-N |
Boiling Point: | 391 ℃ at 760 mmHg |
Density: | 1.266 g/cm3 |
LogP: | 1.95750 |
Publication Number | Title | Priority Date |
WO-2019154366-A1 | Nitrogen-containing heterocyclic compound, preparation method therefor and use thereof | 20180206 |
AU-2017217239-A1 | Indole and azaindole haloallylamine derivative inhibitors of lysyl oxidases and uses thereof | 20160212 |
CA-3013819-A1 | Indole and azaindole haloallylamine derivative inhibitors of lysyl oxidases and uses thereof | 20160212 |
EP-3414226-A1 | Indole and azaindole haloallylamine derivative inhibitors of lysyl oxidases and uses thereof | 20160212 |
TW-201739454-A | Amidoxime oxidase and azaindole halogenated allylamine derivative inhibitor and use thereof | 20160212 |
Complexity: | 301 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 214.02997997 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 214.02997997 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 68.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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