| CAS Number | 750610-53-8 |
| Catalog Number | AG019GOY |
| Chemical Name | 3-[Benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid |
| IUPAC Name | 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid |
| InChI | InChI=1S/C21H19NO5S/c1-27-19-12-10-18(11-13-19)22(15-16-6-3-2-4-7-16)28(25,26)20-9-5-8-17(14-20)21(23)24/h2-14H,15H2,1H3,(H,23,24) |
| InChI Key | XLEAUFBAKRTYGQ-UHFFFAOYSA-N |
| MDL Number | MFCD03656328 |
| Molecular Formula | C21H19NO5S |
| Molecular Weight | 397.4443 |
| SMILES | COC1=CC=C(N(S(C2=CC(C(O)=O)=CC=C2)(=O)=O)CC2=CC=CC=C2)C=C1 |
| Synonyms | 3-[benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid,
750610-53-8,
3-[Benzyl-(4-methoxy-phenyl)-sulfamoyl]-benzoic acid,
AC1M5X7D,
3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic Acid,
MLS000759843,
AC1Q4B03,
SCHEMBL2119407,
CHEMBL1556413,
CTK7A4263,
HMS2764I18,
ZINC3270825,
AKOS034461519,
MCULE-3484166147,
NE12549,
SMR000369943,
EN300-00676,
AB00643968-02,
Z56855746,
CID2387099,
|
| Complexity | 603 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 397.098g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 397.445g/mol |
| Monoisotopic Mass | 397.098g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 92.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number