| CAS Number | 61953-08-0 |
| Catalog Number | AG019GLP(AGN-PC-0KFFKT) |
| Chemical Name | 2-Chloro-5-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzoic acid |
| IUPAC Name | 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid |
| InChI | InChI=1S/C16H14ClNO4S/c17-15-6-5-13(9-14(15)16(19)20)23(21,22)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,9H,7-8,10H2,(H,19,20) |
| InChI Key | ZQASRJZDHNXUQG-UHFFFAOYSA-N |
| MDL Number | MFCD02725135 |
| Molecular Formula | C16H14ClNO4S |
| Molecular Weight | 351.8047 |
| SMILES | OC(C1=C(Cl)C=CC(S(N2CC3=C(C=CC=C3)CC2)(=O)=O)=C1)=O |
| Synonyms | 2-chloro-5-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzoic acid,
61953-08-0,
2-Chloro-5-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid,
Oprea1_528667,
CTK7I6799,
ZINC3251791,
AKOS000115032,
MCULE-9455106065,
NE33826,
EN300-00499,
Z53035375,
AC1M6965,
AC1Q7283,
CID2368750,
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic Acid,
|
| Complexity | 547 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 351.033207g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 351.8g/mol |
| Monoisotopic Mass | 351.033207g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 83.1Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number