| CAS Number | 1191109-76-8 |
| Catalog Number | AG01EKIW |
| Chemical Name | 4-hydroxy-1-[4-(propan-2-yl)benzenesulfonyl]pyrrolidine-2-carboxylic acid |
| IUPAC Name | 4-hydroxy-1-(4-propan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid |
| InChI | InChI=1S/C14H19NO5S/c1-9(2)10-3-5-12(6-4-10)21(19,20)15-8-11(16)7-13(15)14(17)18/h3-6,9,11,13,16H,7-8H2,1-2H3,(H,17,18) |
| InChI Key | UJVHLUFDHZXNJW-UHFFFAOYSA-N |
| MDL Number | MFCD13632724 |
| Molecular Formula | C14H19NO5S |
| Molecular Weight | 313.3694 |
| SMILES | CC(C1=CC=C(S(N2C(C(O)=O)CC(O)C2)(=O)=O)C=C1)C |
| Synonyms | 4-hydroxy-1-[4-(propan-2-yl)benzenesulfonyl]pyrrolidine-2-carboxylic acid,
AKOS009039561,
MCULE-6690424502,
NE59573,
EN300-84128,
Z1250888346,
4-hydroxy-1-{[4-(propan-2-yl)benzene]sulfonyl}pyrrolidine-2-carboxylic acid,
1191109-76-8,
|
| Complexity | 476 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 313.098g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 313.368g/mol |
| Monoisotopic Mass | 313.098g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number