| CAS Number | 1180675-98-2 |
| Catalog Number | AG00HED5(AGN-PC-0WAOS1) |
| Chemical Name | 3-BROMO-5-(PENTAFLUOROSULFUR)BENZOIC ACID |
| IUPAC Name | 3-bromo-5-(pentafluoro-λ6-sulfanyl)benzoic acid |
| InChI | InChI=1S/C7H4BrF5O2S/c8-5-1-4(7(14)15)2-6(3-5)16(9,10,11,12)13/h1-3H,(H,14,15) |
| InChI Key | GGDWTFSLWQRHPR-UHFFFAOYSA-N |
| MDL Number | MFCD16652482 |
| Molecular Formula | C7H3BrF5O2S |
| Molecular Weight | 327.0665 |
| SMILES | [H+].O=C([O-])C1=CC(Br)=C[C-](=C1)[S+6]([F-])([F-])([F-])([F-])[F-] |
| Synonyms | 3-Bromo-5-(pentafluorosulfur)benzoic acid,
1180675-98-2,
MFCD16652482,
SCHEMBL1194711,
GGDWTFSLWQRHPR-UHFFFAOYSA-N,
ZINC97949981,
AKOS015957212,
3-Bromo-5-(pentafluorothio)benzoic acid,
PC405651,
PS-11195,
3-Bromo-5-(pentafluorosulphur)benzoic acid,
3-Bromo-5-(pentafluorosulfanyl)benzoic acid,
3-Bromo-5-(pentafluoro-lambda6-sulphanyl)benzoic acid,
|
| Complexity | 315 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 325.904g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 327.063g/mol |
| Monoisotopic Mass | 325.904g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 38.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number