| CAS Number | 169949-39-7 |
| Catalog Number | AG00HZCV(AGN-PC-03UITN) |
| Chemical Name | 2-(2,2,2-Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonyl chloride |
| IUPAC Name | 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonyl chloride |
| InChI | InChI=1S/C11H9ClF3NO3S/c12-20(18,19)9-2-1-8-6-16(4-3-7(8)5-9)10(17)11(13,14)15/h1-2,5H,3-4,6H2 |
| InChI Key | XYIKTLMPVJQPCE-UHFFFAOYSA-N |
| MDL Number | MFCD23702997 |
| Molecular Formula | C11H9ClF3NO3S |
| Molecular Weight | 327.7073 |
| SMILES | FC(F)(F)C(=O)N1CCC2=C(C1)C=CC(=C2)S(Cl)(=O)=O |
| Synonyms | 2-(2,2,2-TRIFLUOROACETYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-6-SULFONYL CHLORIDE,
169949-39-7,
SCHEMBL6436222,
MFCD23702997,
ZINC100143332,
FCH2896378,
AK-98143,
AS-30526,
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| Complexity | 488 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 326.994g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 327.702g/mol |
| Monoisotopic Mass | 326.994g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 62.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
Lot Number