4-Methyl-3-(methylsulfonyl)benzoic Acid - CAS 51522-22-6
Catalog: |
BB027474 |
Product Name: |
4-Methyl-3-(methylsulfonyl)benzoic Acid |
CAS: |
51522-22-6 |
Synonyms: |
4-methyl-3-methylsulfonylbenzoic acid; 4-methyl-3-methylsulfonylbenzoic acid |
IUPAC Name: | 4-methyl-3-methylsulfonylbenzoic acid |
Description: | 4-Methyl-3-(methylsulfonyl)benzoic Acid (CAS# 51522-22-6) is a useful research chemical. |
Molecular Weight: | 214.24 |
Molecular Formula: | C9H10O4S |
Canonical SMILES: | CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)C |
InChI: | InChI=1S/C9H10O4S/c1-6-3-4-7(9(10)11)5-8(6)14(2,12)13/h3-5H,1-2H3,(H,10,11) |
InChI Key: | IYIOTRUPYRIVLP-UHFFFAOYSA-N |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2019152437-A1 | Compounds and uses thereof | 20180130 |
EP-3746124-A1 | Compounds and uses thereof | 20180130 |
CN-112153984-A | Compound and use thereof | 20180130 |
US-2021038611-A1 | Compounds and uses thereof | 20180130 |
JP-2021512166-A | Compounds and their use | 20180130 |
Complexity: | 314 |
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: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 214.02997997 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 79.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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