| CAS Number | 1311317-52-8 |
| Catalog Number | AG01AID4 |
| Chemical Name | 2-(4-acetyl-3-fluorobenzenesulfonyl)acetic acid |
| IUPAC Name | 2-(4-acetyl-3-fluorophenyl)sulfonylacetic acid |
| InChI | InChI=1S/C10H9FO5S/c1-6(12)8-3-2-7(4-9(8)11)17(15,16)5-10(13)14/h2-4H,5H2,1H3,(H,13,14) |
| InChI Key | FIZDULYEXVJKPG-UHFFFAOYSA-N |
| MDL Number | MFCD18917275 |
| Molecular Formula | C10H9FO5S |
| Molecular Weight | 260.2389 |
| SMILES | CC(C1=C(F)C=C(S(CC(O)=O)(=O)=O)C=C1)=O |
| Synonyms | 2-(4-acetyl-3-fluorobenzenesulfonyl)acetic acid,
1311317-52-8,
2-[(4-acetyl-3-fluorobenzene)sulfonyl]acetic acid,
ZINC68591747,
AKOS033230239,
MCULE-2351546329,
NE45343,
EN300-77456,
Z1276446932,
|
| Complexity | 411 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 260.015g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 260.235g/mol |
| Monoisotopic Mass | 260.015g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 96.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.5 |
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Certificate of Analysis
Lot Number