| CAS Number | 923221-20-9 |
| Catalog Number | AG019PNG |
| Chemical Name | 1-(2,5-Dimethylbenzenesulfonyl)cyclopentane-1-carboxylic acid |
| IUPAC Name | 1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid |
| InChI | InChI=1S/C14H18O4S/c1-10-5-6-11(2)12(9-10)19(17,18)14(13(15)16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16) |
| InChI Key | ZQMMAZSLYLQABQ-UHFFFAOYSA-N |
| MDL Number | MFCD08444267 |
| Molecular Formula | C14H18O4S |
| Molecular Weight | 282.3553 |
| SMILES | CC1=CC(S(C2(C(O)=O)CCCC2)(=O)=O)=C(C)C=C1 |
| Synonyms | 1-(2,5-dimethylbenzenesulfonyl)cyclopentane-1-carboxylic acid,
1-[(2,5-dimethylphenyl)sulfonyl]cyclopentanecarboxylic acid,
923221-20-9,
AC1Q2GSH,
CTK7I5795,
ZINC9494326,
AKOS009096240,
MCULE-5686889367,
NE38211,
EN300-24478,
1-(2,5-dimethylphenylsulfonyl)cyclopentanecarboxylic acid,
Z199040702,
|
| Complexity | 443 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 282.093g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 282.354g/mol |
| Monoisotopic Mass | 282.093g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
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Certificate of Analysis
Lot Number