4-Fluoro-3-methanesulfonyl-5-methylbenzoic Acid
Catalog: |
BB055188 |
Product Name: |
4-Fluoro-3-methanesulfonyl-5-methylbenzoic Acid |
Synonyms: |
4-Fluoro-3-methyl-5-(methylsulfonyl)benzoic acid |
IUPAC Name: | 4-fluoro-3-methyl-5-methylsulfonylbenzoic acid |
Molecular Weight: | 232.22 |
Molecular Formula: | C9H9O4FS |
Canonical SMILES: | CC1=CC(=CC(=C1F)S(=O)(=O)C)C(=O)O |
InChI: | InChI=1S/C9H9FO4S/c1-5-3-6(9(11)12)4-7(8(5)10)15(2,13)14/h3-4H,1-2H3,(H,11,12) |
InChI Key: | XCTVXPJHINBLCC-UHFFFAOYSA-N |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 346 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 232.0205581 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 232.0205581 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 79.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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