| CAS Number | 438029-79-9 |
| Catalog Number | AG00DBJ1 |
| Chemical Name | 3-((4-(4-Fluorophenyl)piperazin-1-yl)sulfonyl)benzoic acid |
| IUPAC Name | 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid |
| InChI | InChI=1S/C17H17FN2O4S/c18-14-4-6-15(7-5-14)19-8-10-20(11-9-19)25(23,24)16-3-1-2-13(12-16)17(21)22/h1-7,12H,8-11H2,(H,21,22) |
| InChI Key | ARVDWLWJSODXRD-UHFFFAOYSA-N |
| MDL Number | MFCD03478319 |
| Molecular Formula | C17H17FN2O4S |
| Molecular Weight | 364.3913 |
| SMILES | O=C(O)C1=CC=CC(S(=O)(N2CCN(C3=CC=C(F)C=C3)CC2)=O)=C1 |
| Synonyms | 3-[4-(4-Fluoro-phenyl)-piperazine-1-sulfonyl]-benzoic acid,
438029-79-9,
3-[4-(4-fluorophenyl)piperazine-1-sulfonyl]benzoic acid,
3-((4-(4-Fluorophenyl)piperazin-1-yl)sulfonyl)benzoic acid,
3-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}benzoic acid,
AC1MZ1IS,
Oprea1_764729,
AC1Q72U2,
CTK7C0766,
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic Acid,
ZINC3884874,
AKOS000114977,
MCULE-3685266059,
NE30857,
EN300-00599,
J-511470,
Z45680259,
CID3865561,
|
| Complexity | 564 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 364.089g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 364.391g/mol |
| Monoisotopic Mass | 364.089g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 86.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number