| CAS Number | 1097060-68-8 |
| Catalog Number | AG019Y5G |
| Chemical Name | 3-{[4-(hydroxymethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid |
| IUPAC Name | 3-[4-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid |
| InChI | InChI=1S/C11H15NO5S2/c13-7-8-1-4-12(5-2-8)19(16,17)9-3-6-18-10(9)11(14)15/h3,6,8,13H,1-2,4-5,7H2,(H,14,15) |
| InChI Key | OKDMAASSNQVVPZ-UHFFFAOYSA-N |
| MDL Number | MFCD12634800 |
| Molecular Formula | C11H15NO5S2 |
| Molecular Weight | 305.3705 |
| SMILES | OCC1CCN(S(C2=C(C(O)=O)SC=C2)(=O)=O)CC1 |
| Synonyms | 3-{[4-(hydroxymethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid,
1097060-68-8,
3-[4-(hydroxymethyl)piperidine-1-sulfonyl]thiophene-2-carboxylic acid,
AC1Q7CA4,
CTK8A3127,
ZINC37328031,
AKOS009323067,
MCULE-5702064226,
NE21859,
EN300-57125,
Z234895159,
|
| Complexity | 425 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 305.039g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 305.363g/mol |
| Monoisotopic Mass | 305.039g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 132A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number