| CAS Number | 1553287-24-3 |
| Catalog Number | AG01ACL3 |
| Chemical Name | 3-[(4-chlorophenyl)sulfanyl]-4-nitrobenzoic acid |
| IUPAC Name | 3-(4-chlorophenyl)sulfanyl-4-nitrobenzoic acid |
| InChI | InChI=1S/C13H8ClNO4S/c14-9-2-4-10(5-3-9)20-12-7-8(13(16)17)1-6-11(12)15(18)19/h1-7H,(H,16,17) |
| InChI Key | ZMCLVNODVNQGAA-UHFFFAOYSA-N |
| MDL Number | MFCD22483356 |
| Molecular Formula | C13H8ClNO4S |
| Molecular Weight | 309.7249 |
| SMILES | OC(C1=CC(SC2=CC=C(Cl)C=C2)=C([N+]([O-])=O)C=C1)=O |
| Synonyms | 3-[(4-chlorophenyl)sulfanyl]-4-nitrobenzoic acid,
1553287-24-3,
ZINC95829725,
AKOS020990337,
MCULE-6509158582,
NE44158,
3-(4-chlorophenylthio)-4-nitrobenzoic acid,
Z1650189430,
|
| Complexity | 368 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 308.986g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 309.72g/mol |
| Monoisotopic Mass | 308.986g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 108A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number