| CAS Number | 721406-67-3 |
| Catalog Number | AG00FC47 |
| Chemical Name | 2-((2-Oxo-2-(pyrrolidin-1-yl)ethyl)thio)benzoic acid |
| IUPAC Name | 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid |
| InChI | InChI=1S/C13H15NO3S/c15-12(14-7-3-4-8-14)9-18-11-6-2-1-5-10(11)13(16)17/h1-2,5-6H,3-4,7-9H2,(H,16,17) |
| InChI Key | DTRQEZHZWYPZCM-UHFFFAOYSA-N |
| MDL Number | MFCD03949353 |
| Molecular Formula | C13H15NO3S |
| Molecular Weight | 265.3281 |
| SMILES | OC(=O)C1=CC=CC=C1SCC(=O)N1CCCC1 |
| Synonyms | 721406-67-3,
2-(2-Oxo-2-pyrrolidin-1-yl-ethylsulfanyl)-benzoic acid,
2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}benzoic acid,
2-((2-Oxo-2-(pyrrolidin-1-yl)ethyl)thio)benzoic acid,
Enamine_004204,
AC1Q72LS,
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid,
AC1M649M,
CTK7G3075,
HMS1405P02,
ZINC3223093,
MFCD03949353,
AKOS000122568,
MCULE-4312190985,
NE17931,
EN300-04165,
AB00714807-01,
J-505688,
2-[(2-oxo-2-pyrrolidin-1-ylethyl)thio]benzoic acid,
Z55950764,
CID2341518,
|
| Complexity | 315 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 265.077g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 265.327g/mol |
| Monoisotopic Mass | 265.077g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 82.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number