| CAS Number | 73129-13-2 |
| Catalog Number | AG019K3Z |
| Chemical Name | 2-[(2-Fluorophenyl)sulfanyl]-5-nitrobenzoic acid |
| IUPAC Name | 2-(2-fluorophenyl)sulfanyl-5-nitrobenzoic acid |
| InChI | InChI=1S/C13H8FNO4S/c14-10-3-1-2-4-12(10)20-11-6-5-8(15(18)19)7-9(11)13(16)17/h1-7H,(H,16,17) |
| InChI Key | WEEHNBNVAYPJQS-UHFFFAOYSA-N |
| MDL Number | MFCD08444372 |
| Molecular Formula | C13H8FNO4S |
| Molecular Weight | 293.2703 |
| SMILES | OC(C1=C(SC2=C(F)C=CC=C2)C=CC([N+]([O-])=O)=C1)=O |
| Synonyms | 2-[(2-fluorophenyl)sulfanyl]-5-nitrobenzoic acid,
2-[(2-fluorophenyl)thio]-5-nitrobenzoic acid,
73129-13-2,
AC1Q72KV,
CTK7I6898,
ZINC9428869,
AKOS000215331,
MCULE-5986888160,
NE53893,
2-(2-fluorophenylthio)-5-nitrobenzoic acid,
EN300-25435,
|
| Complexity | 376 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 293.016g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 293.268g/mol |
| Monoisotopic Mass | 293.016g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 108A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number