| CAS Number | 868277-53-6 |
| Catalog Number | AG01A7TG(AGN-PC-06V5EB) |
| Chemical Name | 3-(4-Methanesulfonylphenoxy)propanoic acid |
| IUPAC Name | 3-(4-methylsulfonylphenoxy)propanoic acid |
| InChI | InChI=1S/C10H12O5S/c1-16(13,14)9-4-2-8(3-5-9)15-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12) |
| InChI Key | CRWDFILKKMNMBX-UHFFFAOYSA-N |
| MDL Number | MFCD12066109 |
| Molecular Formula | C10H12O5S |
| Molecular Weight | 244.2643 |
| SMILES | CS(C1=CC=C(OCCC(O)=O)C=C1)(=O)=O |
| Synonyms | 3-(4-methanesulfonylphenoxy)propanoic acid,
868277-53-6,
AC1Q4GJQ,
CTK7J4497,
CRWDFILKKMNMBX-UHFFFAOYSA-N,
ZINC37369418,
AKOS009990759,
MCULE-5355947505,
NE21910,
3-[4-(methylsulfonyl)phenoxy]propanoic acid,
EN300-59764,
Propanoic acid, 3-[4-(methylsulfonyl)phenoxy]-,
Z1270387201,
|
| Complexity | 322 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 244.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 244.261g/mol |
| Monoisotopic Mass | 244.041g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 89A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number