| CAS Number | 1414860-36-8 |
| Catalog Number | AG01B9G9 |
| Chemical Name | 3-oxa-6-azabicyclo[3.1.1]heptane, 4-methylbenzene-1-sulfonic acid |
| IUPAC Name | 4-methylbenzenesulfonic acid;3-oxa-6-azabicyclo[3.1.1]heptane |
| InChI | InChI=1S/C7H8O3S.C5H9NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-2-7-3-5(1)6-4/h2-5H,1H3,(H,8,9,10);4-6H,1-3H2 |
| InChI Key | LNDVYWDVZUQJSB-UHFFFAOYSA-N |
| MDL Number | MFCD28383857 |
| Molecular Formula | C12H17NO4S |
| Molecular Weight | 271.3327 |
| SMILES | OS(=O)(C1=CC=C(C)C=C1)=O.C2(C3)COCC3N2 |
| Synonyms | 1414860-36-8,
3-Oxa-6-azabicyclo[3.1.1]heptane 4-methylbenzenesulfonate,
3-oxa-6-azabicyclo[3.1.1]heptane; 4-methylbenzene-1-sulfonic acid,
MFCD28383857,
AKOS025392020,
AS-43538,
Z2037273333,
3-oxa-6-azabicyclo[3.1.1]heptane, 4-methylbenzene-1-sulfonic acid,
N/A,
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| Complexity | 283 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 271.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 271.331g/mol |
| Monoisotopic Mass | 271.088g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 84A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number