| CAS Number | 1934583-18-2 |
| Catalog Number | AG00PZVC(AGN-PC-3H4598) |
| Chemical Name | (4-Cyanotetrahydro-2H-pyran-4-yl)methyl 4-methylbenzenesulfonate |
| IUPAC Name | (4-cyanooxan-4-yl)methyl 4-methylbenzenesulfonate |
| InChI | InChI=1S/C14H17NO4S/c1-12-2-4-13(5-3-12)20(16,17)19-11-14(10-15)6-8-18-9-7-14/h2-5H,6-9,11H2,1H3 |
| InChI Key | WNWCHQMTCOQLPO-UHFFFAOYSA-N |
| MDL Number | MFCD28991834 |
| Molecular Formula | C14H17NO4S |
| Molecular Weight | 295.3541 |
| SMILES | CC1=CC=C(S(OCC2(C#N)CCOCC2)(=O)=O)C=C1 |
| Synonyms | 1934583-18-2,
(4-Cyanotetrahydro-2H-pyran-4-yl)methyl 4-methylbenzenesulfonate,
(4-cyanooxan-4-yl)methyl 4-methylbenzene-1-sulfonate,
ZINC261508751,
AS-69014,
CS-0040034,
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| Complexity | 459 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 295.087829g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 295.36g/mol |
| Monoisotopic Mass | 295.087829g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 84.8Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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