| CAS Number | 893740-18-6 |
| Catalog Number | AG003XAR(AGN-PC-0WADYV) |
| Chemical Name | Methyl 5-(4-methanesulfonylphenyl)pyridine-3-carboxylate |
| IUPAC Name | methyl 5-(4-methylsulfonylphenyl)pyridine-3-carboxylate |
| InChI | InChI=1S/C14H13NO4S/c1-19-14(16)12-7-11(8-15-9-12)10-3-5-13(6-4-10)20(2,17)18/h3-9H,1-2H3 |
| InChI Key | WPPYLEYFCLJNCH-UHFFFAOYSA-N |
| MDL Number | MFCD06802745 |
| Molecular Formula | C14H13NO4S |
| Molecular Weight | 291.3223 |
| SMILES | S(C)(=O)(=O)C1C=CC(=CC=1)C1=CN=CC(C(OC)=O)=C1 |
| Synonyms | 893740-18-6,
Methyl 5-(4-methanesulfonylphenyl)pyridine-3-carboxylate,
Methyl 5-[4-(Methylsulfonyl)phenyl]nicotinate,
Methyl 5-(4-(methylsulfonyl)phenyl)nicotinate,
ACMC-209r0x,
SCHEMBL642048,
CTK8B2629,
DTXSID70602515,
WPPYLEYFCLJNCH-UHFFFAOYSA-N,
ANW-39295,
MFCD06802745,
ZINC16948048,
AKOS004118986,
TC-128040,
BB 0223895,
B-9593,
Methyl 5-[4-(methanesulfonyl)phenyl]pyridine-3-carboxylate,
Methyl 5-[4-(methylsulphonyl)phenyl]pyridine-3-carboxylate,
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| Complexity | 435 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 291.057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 291.321g/mol |
| Monoisotopic Mass | 291.057g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 81.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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