| CAS Number | 105627-80-3 |
| Catalog Number | AG0084FN(AGN-PC-00NQTK) |
| Chemical Name | 1-Chloro-5-isoquinolinesulfonic Acid |
| IUPAC Name | 1-chloroisoquinoline-5-sulfonic acid |
| InChI | InChI=1S/C9H6ClNO3S/c10-9-7-2-1-3-8(15(12,13)14)6(7)4-5-11-9/h1-5H,(H,12,13,14) |
| InChI Key | FGQPVNODELDKQF-UHFFFAOYSA-N |
| MDL Number | MFCD12024818 |
| Molecular Formula | C9H6ClNO3S |
| Molecular Weight | 243.6668 |
| SMILES | ClC1=NC=CC=2C(=CC=CC12)S(=O)(=O)O |
| Synonyms | 105627-80-3,
1-CHLORO-5-ISOQUINOLINESULFONIC ACID,
5-Isoquinolinesulfonicacid, 1-chloro-,
1-Chloroisoquinoline-5-sulfonic acid,
ACMC-1BOKZ,
SCHEMBL5007156,
CTK0H2599,
DTXSID40547823,
FGQPVNODELDKQF-UHFFFAOYSA-N,
ZINC22054646,
1-chloro-5-isoquinolinesulphonic acid,
AKOS027446508,
1-Chloro-5-isoquinoline Sulfonic Acid,
5-Isoquinolinesulfonic acid, 1-chloro-,
AM802877,
RT-006277,
FT-0664746,
J-001461,
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| Complexity | 327 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 242.976g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 243.661g/mol |
| Monoisotopic Mass | 242.976g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 75.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number