| CAS Number | 868272-75-7 |
| Catalog Number | AG019EPH(AGN-PC-0V8P1U) |
| Chemical Name | (E)-Methyl 5-(4-methylphenylsulfonamido)pent-2-enoate |
| IUPAC Name | methyl (E)-5-[(4-methylphenyl)sulfonylamino]pent-2-enoate |
| InChI | InChI=1S/C13H17NO4S/c1-11-6-8-12(9-7-11)19(16,17)14-10-4-3-5-13(15)18-2/h3,5-9,14H,4,10H2,1-2H3/b5-3+ |
| InChI Key | DYCQQOOUTVEYPF-HWKANZROSA-N |
| MDL Number | MFCD31555252 |
| Molecular Formula | C13H17NO4S |
| Molecular Weight | 283.3434 |
| SMILES | COC(=O)C=CCCNS(=O)(=O)c1ccc(C)cc1 |
| Synonyms | (E)-METHYL 5-(4-METHYLPHENYLSULFONAMIDO)PENT-2-ENOATE,
868272-75-7,
SCHEMBL18205266,
SCHEMBL18205267,
CS-0037123,
(E)-5-(Tosylamino)-2-pentenoic acid methyl ester,
CID11536505,
Methyl (E)-5-[(4-methylphenyl)sulfonylamino]pent-2-enoate,
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| Complexity | 403 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 283.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 283.342g/mol |
| Monoisotopic Mass | 283.088g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 80.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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Certificate of Analysis
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