| CAS Number | 1039891-26-3 |
| Catalog Number | AG019Y69 |
| Chemical Name | 3-[(Thiophen-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid |
| IUPAC Name | 3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid |
| InChI | InChI=1S/C14H10O3S2/c15-14(16)13-10(8-19-12-6-3-7-18-12)9-4-1-2-5-11(9)17-13/h1-7H,8H2,(H,15,16) |
| InChI Key | OPLMCFVWCCVDML-UHFFFAOYSA-N |
| MDL Number | MFCD12469026 |
| Molecular Formula | C14H10O3S2 |
| Molecular Weight | 290.3574 |
| SMILES | OC(C1=C(CSC2SC=CC=2)C2=C(C=CC=C2)O1)=O |
| Synonyms | 3-[(thiophen-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid,
1039891-26-3,
AC1Q72AI,
CTK7J1254,
ZINC20433650,
AKOS009252628,
MCULE-8720539645,
NE35207,
EN300-57189,
Z1259040998,
|
| Complexity | 337 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 290.007g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 290.351g/mol |
| Monoisotopic Mass | 290.007g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 104A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
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Certificate of Analysis
Lot Number