| CAS Number | 851288-58-9 |
| Catalog Number | AG019OZL |
| Chemical Name | 2-({[(4-Fluorophenyl)carbamoyl]methyl}sulfanyl)benzoic acid |
| IUPAC Name | 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid |
| InChI | InChI=1S/C15H12FNO3S/c16-10-5-7-11(8-6-10)17-14(18)9-21-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20) |
| InChI Key | SPNDUUNNSMVJOM-UHFFFAOYSA-N |
| MDL Number | MFCD06378236 |
| Molecular Formula | C15H12FNO3S |
| Molecular Weight | 305.3241 |
| SMILES | OC(C1=C(SCC(NC2=CC=C(F)C=C2)=O)C=CC=C1)=O |
| Synonyms | 2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)benzoic acid,
851288-58-9,
2-({2-[(4-fluorophenyl)amino]-2-oxoethyl}thio)benzoic acid,
AC1M7XEG,
AC1Q72LV,
CTK7G5597,
ZINC3407209,
AKOS000118146,
MCULE-1234227057,
NE27530,
EN300-16505,
Z55950699,
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid,
CID2525996,
2-[(4-fluorophenyl)carbamoylmethylsulfanyl]benzoic Acid,
2-((2-[(4-fluorophenyl)amino]-2-oxoethyl)thio)benzoic acid,
|
| Complexity | 372 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 305.052g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 305.323g/mol |
| Monoisotopic Mass | 305.052g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 91.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number