Methyl 2-Methyl-3-(methylsulfonyl)benzoate - CAS 1256633-15-4
Catalog: |
BB006180 |
Product Name: |
Methyl 2-Methyl-3-(methylsulfonyl)benzoate |
CAS: |
1256633-15-4 |
Synonyms: |
2-methyl-3-methylsulfonylbenzoic acid methyl ester; methyl 2-methyl-3-methylsulfonylbenzoate |
IUPAC Name: | methyl 2-methyl-3-methylsulfonylbenzoate |
Description: | Methyl 2-Methyl-3-(methylsulfonyl)benzoate (CAS# 1256633-15-4 ) is a useful research chemical. |
Molecular Weight: | 228.26 |
Molecular Formula: | C10H12O4S |
Canonical SMILES: | CC1=C(C=CC=C1S(=O)(=O)C)C(=O)OC |
InChI: | InChI=1S/C10H12O4S/c1-7-8(10(11)14-2)5-4-6-9(7)15(3,12)13/h4-6H,1-3H3 |
InChI Key: | XHFQPCDSXMVFMZ-UHFFFAOYSA-N |
LogP: | 2.26590 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
EP-1515947-A1 | Fluorinated cycloalkyl-derivatised benzoylguanidines and their use as a medicament | 20020613 |
WO-03106410-A1 | Fluorinated cycloalkyl-derivatised benzoylguanidines and their use as a medicament | 20020613 |
AU-783369-B2 | Process for the preparation of sulfonylbenzoylguanidinium salts | 20000512 |
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 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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