| CAS Number | 1049873-22-4 |
| Catalog Number | AG019MAB |
| Chemical Name | 1-[4-(Cyclopentanesulfonyl)phenyl]ethan-1-one |
| IUPAC Name | 1-(4-cyclopentylsulfonylphenyl)ethanone |
| InChI | InChI=1S/C13H16O3S/c1-10(14)11-6-8-13(9-7-11)17(15,16)12-4-2-3-5-12/h6-9,12H,2-5H2,1H3 |
| InChI Key | PDRBLTYVTKBWDL-UHFFFAOYSA-N |
| MDL Number | MFCD10686709 |
| Molecular Formula | C13H16O3S |
| Molecular Weight | 252.3293 |
| SMILES | CC(C1=CC=C(S(C2CCCC2)(=O)=O)C=C1)=O |
| Synonyms | 1-[4-(cyclopentanesulfonyl)phenyl]ethan-1-one,
1-[4-(cyclopentylsulfonyl)phenyl]ethanone,
1049873-22-4,
AC1Q1JPG,
CTK5J9665,
ZINC12480699,
AKOS022804255,
MCULE-5879510289,
NE38343,
EN300-35588,
|
| Complexity | 366 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 252.082g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 252.328g/mol |
| Monoisotopic Mass | 252.082g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 59.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
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