| CAS Number | 131912-34-0 |
| Catalog Number | AG000ZWV(AGN-PC-0JEK5O) |
| Chemical Name | 1-(4-methylbenzenesulfonyl)pyrrolidin-3-yl 4-methylbenzene-1-sulfonate |
| IUPAC Name | [1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate |
| InChI | InChI=1S/C18H21NO5S2/c1-14-3-7-17(8-4-14)25(20,21)19-12-11-16(13-19)24-26(22,23)18-9-5-15(2)6-10-18/h3-10,16H,11-13H2,1-2H3 |
| InChI Key | YLPLVVAXXZWTIR-UHFFFAOYSA-N |
| MDL Number | MFCD16659977 |
| Molecular Formula | C18H21NO5S2 |
| Molecular Weight | 395.4930 |
| SMILES | CC1=CC=C(S(OC2CN(S(C3=CC=C(C)C=C3)(=O)=O)CC2)(=O)=O)C=C1 |
| Synonyms | 1-Tosyl-3-pyrrolidinol Tosylate,
131912-34-0,
1-(4-methylbenzenesulfonyl)pyrrolidin-3-yl 4-methylbenzene-1-sulfonate,
1-Tosyl-3-tosyloxypyrrolidine,
SCHEMBL3235228,
CTK8F3478,
DTXSID80567065,
YLPLVVAXXZWTIR-UHFFFAOYSA-N,
1-tosyl-3-(R,S)-tosyloxypyrrolidine,
AKOS030239747,
RT-006442,
FT-0675338,
(RS)-toluene-4-sulfonic acid 1-(toluene-4-sulfonyl)-pyrrolidin-3-yl ester,
1-(4-Methylbenzene-1-sulfonyl)pyrrolidin-3-yl 4-methylbenzene-1-sulfonate,
1-[(4-Methylphenyl)sulfonyl]-3-pyrrolidinol 3-(4-Methylbenzenesulfonate),
3-Pyrrolidinol, 1-[(4-methylphenyl)sulfonyl]-, 3-(4-methylbenzenesulfonate),
(S)-1-tosylpyrrolidin-3-yl 4-methylbenzenesulfonate,
133034-01-2,
|
| Complexity | 663 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 395.086g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 395.488g/mol |
| Monoisotopic Mass | 395.086g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 97.5A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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Certificate of Analysis
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