Methyl 5-Methyl-2-(methylsulfonyl)benzoate - CAS 1368374-12-2
Catalog: |
BB008437 |
Product Name: |
Methyl 5-Methyl-2-(methylsulfonyl)benzoate |
CAS: |
1368374-12-2 |
Synonyms: |
5-methyl-2-methylsulfonylbenzoic acid methyl ester; methyl 5-methyl-2-methylsulfonylbenzoate |
IUPAC Name: | methyl 5-methyl-2-methylsulfonylbenzoate |
Description: | Methyl 5-Methyl-2-(methylsulfonyl)benzoate (CAS# 1368374-12-2) is a useful research chemical. |
Molecular Weight: | 228.26 |
Molecular Formula: | C10H12O4S |
Canonical SMILES: | CC1=CC(=C(C=C1)S(=O)(=O)C)C(=O)OC |
InChI: | InChI=1S/C10H12O4S/c1-7-4-5-9(15(3,12)13)8(6-7)10(11)14-2/h4-6H,1-3H3 |
InChI Key: | IUBYHAGXBWUIOT-UHFFFAOYSA-N |
LogP: | 2.26590 |
Complexity: | 328 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 228.04563003 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 228.04563003 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 68.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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