| CAS Number | 863119-55-5 |
| Catalog Number | AG00IE0A(AGN-PC-07HCW5) |
| Chemical Name | Benzo[b]thiophene-2-carboxylic acid, 6-fluoro-3-methyl- |
| IUPAC Name | 6-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid |
| InChI | InChI=1S/C10H7FO2S/c1-5-7-3-2-6(11)4-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13) |
| InChI Key | GUUAYRKGCBXNQL-UHFFFAOYSA-N |
| MDL Number | MFCD13196326 |
| Molecular Formula | C10H7FO2S |
| Molecular Weight | 210.2248 |
| SMILES | FC=1C=CC2=C(SC(=C2C)C(=O)O)C1 |
| Synonyms | 863119-55-5,
6-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid,
6-Fluoro-3-methylbenzo[b]thiophene-2-carboxylic acid,
AC1Q2GJZ,
SCHEMBL2895162,
CTK7C1521,
GUUAYRKGCBXNQL-UHFFFAOYSA-N,
3540AJ,
ZINC38343256,
AKOS024262088,
MCULE-6384538597,
NE60534,
AJ-95189,
EN300-80539,
6-Fluoro-3-methyl-benzo[b]thiophene-2-carboxylic acid,
Benzo[b]thiophene-2-carboxylic acid, 6-fluoro-3-methyl-,
Z905065780,
C10H7FO2S,
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| Complexity | 246 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 210.015g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 210.222g/mol |
| Monoisotopic Mass | 210.015g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 65.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
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Certificate of Analysis
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