| CAS Number | 1053994-99-2 |
| Catalog Number | AG01B92B |
| Chemical Name | 3-[(4-acetylpiperazin-1-yl)sulfonyl]-4-fluorobenzoic acid |
| IUPAC Name | 3-(4-acetylpiperazin-1-yl)sulfonyl-4-fluorobenzoic acid |
| InChI | InChI=1S/C13H15FN2O5S/c1-9(17)15-4-6-16(7-5-15)22(20,21)12-8-10(13(18)19)2-3-11(12)14/h2-3,8H,4-7H2,1H3,(H,18,19) |
| InChI Key | RNCUIJZVSSVPQR-UHFFFAOYSA-N |
| MDL Number | MFCD16559494 |
| Molecular Formula | C13H15FN2O5S |
| Molecular Weight | 330.3320 |
| SMILES | CC(N1CCN(S(C2=C(F)C=CC(C(O)=O)=C2)(=O)=O)CC1)=O |
| Synonyms | 3-[(4-acetylpiperazin-1-yl)sulfonyl]-4-fluorobenzoic acid,
1053994-99-2,
ZINC13093551,
AKOS034567664,
Z74734265,
|
| Complexity | 539 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 330.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 330.33g/mol |
| Monoisotopic Mass | 330.069g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number