5-Methoxy-3-(4-methylthiophenyl)benzoic acid - CAS 1262006-31-4
Catalog: |
BB059358 |
Product Name: |
5-Methoxy-3-(4-methylthiophenyl)benzoic acid |
CAS: |
1262006-31-4 |
Synonyms: |
5-METHOXY-3-(4-METHYLTHIOPHENYL)BENZOIC ACID; 3-methoxy-5-(4-methylsulfanylphenyl)benzoic acid; 5-METHOXY-3-(4-METHYLTHIOPHENYL)BENZOICACID |
IUPAC Name: | 3-methoxy-5-(4-methylsulfanylphenyl)benzoic acid |
Description: | 5-Methoxy-3-(4-methylthiophenyl)benzoic acid |
Molecular Weight: | 248.3 |
Molecular Formula: | C13H12O3S |
Canonical SMILES: | COC1=CC(=CC(=C1)C(=O)O)C2=CC=C(C=C2)SC |
InChI: | InChI=1S/C15H14O3S/c1-18-13-8-11(7-12(9-13)15(16)17)10-3-5-14(19-2)6-4-10/h3-9H,1-2H3,(H,16,17) |
InChI Key: | QUEYBXZLLPOOEU-UHFFFAOYSA-N |
Complexity: | 300 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 274.06636548 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 274.06636548 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 71.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.6 |
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