| CAS Number | 959748-73-3 |
| Catalog Number | AG00IJP3(AGN-PC-0WG3ZH) |
| Chemical Name | 2-(Oxan-4-yl)ethyl 4-methylbenzenesulfonate |
| IUPAC Name | 2-(oxan-4-yl)ethyl 4-methylbenzenesulfonate |
| InChI | InChI=1S/C14H20O4S/c1-12-2-4-14(5-3-12)19(15,16)18-11-8-13-6-9-17-10-7-13/h2-5,13H,6-11H2,1H3 |
| InChI Key | ODYJPBVJBNREQW-UHFFFAOYSA-N |
| MDL Number | MFCD23378508 |
| Molecular Formula | C14H20O4S |
| Molecular Weight | 284.3712 |
| SMILES | CC1=CC=C(S(OCCC2CCOCC2)(=O)=O)C=C1 |
| Synonyms | 959748-73-3,
2-(tetrahydro-2H-pyran-4-yl)ethyl 4-methylbenzenesulfonate,
2-(oxan-4-yl)ethyl 4-methylbenzenesulfonate,
SCHEMBL766879,
ODYJPBVJBNREQW-UHFFFAOYSA-N,
ZINC95698625,
AS-70554,
DA-28368,
CS-0046937,
FT-0766617,
2-(oxan-4-yl)ethyl 4-methylbenzene-1-sulfonate,
2-(tetrahydro-2H-pyran-4-yl)ethyl p-toluenesulfonate,
2-(tetrahydro-2H-pyran-4-yl)ethyl4-methylbenzenesulfonate,
p-toluenesulfonic acid 2-(tetrahydro-2H-pyran-4-yl)ethyl ester,
toluene-4-sulfonic acid 2-(tetrahydro-pyran-4-yl)-ethyl ester,
2-(4-(2-hydroxyethyl)-tetrahydro-2H-pyran-4-yl)-4-methylbenzenesulfonic acid,
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| Complexity | 346 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 284.10823g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 284.37g/mol |
| Monoisotopic Mass | 284.10823g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 61Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
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