| CAS Number | 100704-38-9 |
| Catalog Number | AG0002OY(AGN-PC-003BKB) |
| Chemical Name | 4-methanesulfonylthiophene-2-carboxylic acid |
| IUPAC Name | 4-methylsulfonylthiophene-2-carboxylic acid |
| InChI | InChI=1S/C6H6O4S2/c1-12(9,10)4-2-5(6(7)8)11-3-4/h2-3H,1H3,(H,7,8) |
| InChI Key | YCQZXJWBSJMXJG-UHFFFAOYSA-N |
| MDL Number | MFCD23144118 |
| Molecular Formula | C6H6O4S2 |
| Molecular Weight | 206.2394 |
| SMILES | CS(C1C=C(C(O)=O)SC=1)(=O)=O |
| Synonyms | 4-methanesulfonylthiophene-2-carboxylic acid,
100704-38-9,
2-Thiophenecarboxylic acid, 4-(methylsulfonyl)-,
ACMC-20m3s8,
SCHEMBL7892535,
CTK0E0005,
DTXSID70566885,
ZINC34426850,
AKOS026728895,
MCULE-8654555176,
NE34879,
4-(Methanesulfonyl)thiophene-2-carboxylic acid,
Z1569708695,
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| Complexity | 276 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 205.971g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 206.23g/mol |
| Monoisotopic Mass | 205.971g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 108A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
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Certificate of Analysis
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