3-(4-Methylthiophenyl)-5-trifluoromethylbenzoic acid - CAS 1261975-51-2
Catalog: |
BB056636 |
Product Name: |
3-(4-Methylthiophenyl)-5-trifluoromethylbenzoic acid |
CAS: |
1261975-51-2 |
Synonyms: |
3-(4-METHYLTHIOPHENYL)-5-TRIFLUOROMETHYLBENZOIC ACID; 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid; 3-(4-METHYLTHIOPHENYL)-5-TRIFLUOROMETHYLBENZOICACID |
IUPAC Name: | 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid |
Description: | 3-(4-Methylthiophenyl)-5-trifluoromethylbenzoic acid |
Molecular Weight: | 286.27 |
Molecular Formula: | C13H9F3O2S |
Canonical SMILES: | CSC1=CC=C(C=C1)C2=CC(=CC(=C2)C(F)(F)F)C(=O)O |
InChI: | InChI=1S/C15H11F3O2S/c1-21-13-4-2-9(3-5-13)10-6-11(14(19)20)8-12(7-10)15(16,17)18/h2-8H,1H3,(H,19,20) |
InChI Key: | VRZMDUGNYLNNGK-UHFFFAOYSA-N |
Complexity: | 364 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 312.04318525 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 312.04318525 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 62.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.5 |
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