| CAS Number | 872107-72-7 |
| Catalog Number | AG019GOC |
| Chemical Name | 3-[(3,5-dimethylpiperidin-1-yl)sulfonyl]-4-methoxybenzoic acid |
| IUPAC Name | 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoic acid |
| InChI | InChI=1S/C15H21NO5S/c1-10-6-11(2)9-16(8-10)22(19,20)14-7-12(15(17)18)4-5-13(14)21-3/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,17,18) |
| InChI Key | RNKHACHBXOIHPU-UHFFFAOYSA-N |
| MDL Number | MFCD06660481 |
| Molecular Formula | C15H21NO5S |
| Molecular Weight | 327.3959 |
| SMILES | COC1=C(S(N2CC(C)CC(C)C2)(=O)=O)C=C(C(O)=O)C=C1 |
| Synonyms | 3-[(3,5-dimethylpiperidin-1-yl)sulfonyl]-4-methoxybenzoic acid,
872107-72-7,
3-(3,5-Dimethyl-piperidine-1-sulfonyl)-4-methoxy-benzoic acid,
AC1NJ8KG,
AC1Q44T8,
CTK7A7479,
AKOS000114850,
MCULE-3745477809,
NE24444,
EN300-00644,
Z53037878,
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoic acid,
CID4868331,
3-[(3,5-dimethyl-1-piperidyl)sulfonyl]-4-methoxy-benzoic Acid,
|
| Complexity | 491 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 327.114g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 327.395g/mol |
| Monoisotopic Mass | 327.114g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 92.3A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
Lot Number