| CAS Number | 1639350-77-8 |
| Catalog Number | AG00HZ2G(AGN-PC-0WR4CF) |
| Chemical Name | 4-(4-Nitro-1H-pyrazol-1-yl)tetrahydro-2H-thiopyran 1,1-dioxide |
| IUPAC Name | 4-(4-nitropyrazol-1-yl)thiane 1,1-dioxide |
| InChI | InChI=1S/C8H11N3O4S/c12-11(13)8-5-9-10(6-8)7-1-3-16(14,15)4-2-7/h5-7H,1-4H2 |
| InChI Key | WHPNXSNFKAVLJP-UHFFFAOYSA-N |
| MDL Number | MFCD29059800 |
| Molecular Formula | C8H11N3O4S |
| Molecular Weight | 245.2556 |
| SMILES | [O-][N+](=O)c1cnn(c1)C1CCS(=O)(=O)CC1 |
| Synonyms | 4-(4-Nitro-1H-pyrazol-1-yl)tetrahydro-2H-thiopyran 1,1-dioxide,
1639350-77-8,
SCHEMBL15883689,
ZINC146704262,
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| Complexity | 358 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 245.047g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.253g/mol |
| Monoisotopic Mass | 245.047g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 106A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.1 |
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Certificate of Analysis
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