| CAS Number | 1094424-69-7 |
| Catalog Number | AG01A9Q3(AGN-PC-0WODBC) |
| Chemical Name | 3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid |
| IUPAC Name | 3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid |
| InChI | InChI=1S/C11H10O3S/c1-14-6-8-7-4-2-3-5-9(7)15-10(8)11(12)13/h2-5H,6H2,1H3,(H,12,13) |
| InChI Key | SXDVBKGOIYFFMU-UHFFFAOYSA-N |
| MDL Number | MFCD11205090 |
| Molecular Formula | C11H10O3S |
| Molecular Weight | 222.2603 |
| SMILES | COCC1C2=C(C=CC=C2)SC=1C(O)=O |
| Synonyms | 3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid,
1094424-69-7,
AC1Q4FK1,
ZINC36924213,
AKOS009159245,
NE53291,
EN300-65798,
Z1259161953,
|
| Complexity | 244 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.258g/mol |
| Monoisotopic Mass | 222.035g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 74.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number