| CAS Number | 949297-71-6 |
| Catalog Number | AG019VW6 |
| Chemical Name | 2-({[3-(methoxycarbonyl)furan-2-yl]methyl}sulfanyl)benzoic acid |
| IUPAC Name | 2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid |
| InChI | InChI=1S/C14H12O5S/c1-18-14(17)9-6-7-19-11(9)8-20-12-5-3-2-4-10(12)13(15)16/h2-7H,8H2,1H3,(H,15,16) |
| InChI Key | HDMUVDBJZYXSFT-UHFFFAOYSA-N |
| MDL Number | MFCD10491154 |
| Molecular Formula | C14H12O5S |
| Molecular Weight | 292.3071 |
| SMILES | COC(C1=C(CSC2=C(C(O)=O)C=CC=C2)OC=C1)=O |
| Synonyms | 2-({[3-(methoxycarbonyl)furan-2-yl]methyl}sulfanyl)benzoic acid,
949297-71-6,
AC1Q42GB,
CTK6J0922,
ZINC12937387,
AKOS009119287,
MCULE-1705387904,
NE41497,
EN300-49700,
Z238592574,
2-(([3-(methoxycarbonyl)furan-2-yl]methyl)sulfanyl)benzoic acid,
|
| Complexity | 360 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 292.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 292.305g/mol |
| Monoisotopic Mass | 292.041g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 102A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number