| CAS Number | 727689-54-5 |
| Catalog Number | AG00FFVW(AGN-PC-0WBQAM) |
| Chemical Name | 4-[4-(2-Chlorophenoxy)phenylsulfonylaminomethyl]benzoic acid |
| IUPAC Name | 4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid |
| InChI | InChI=1S/C20H16ClNO5S/c21-18-3-1-2-4-19(18)27-16-9-11-17(12-10-16)28(25,26)22-13-14-5-7-15(8-6-14)20(23)24/h1-12,22H,13H2,(H,23,24) |
| InChI Key | NSXMPQYOUHHCQB-UHFFFAOYSA-N |
| MDL Number | MFCD05866544 |
| Molecular Formula | C20H16ClNO5S |
| Molecular Weight | 417.8627 |
| SMILES | O=S(NCC1=CC=C(C=C1)C(O)=O)(C(C=C2)=CC=C2OC3=CC=CC=C3Cl)=O |
| Synonyms | 727689-54-5,
4-(((4-(2-chlorophenoxy)phenyl)sulfonamido)methyl)benzoic acid,
4-[4-(2-Chlorophenoxy)phenylsulfonylaminomethyl]benzoic acid,
AC1M3OFR,
MLS000974356,
CHEMBL1597888,
HMS2836C05,
4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic Acid,
ZINC2889453,
MFCD05866544,
AKOS000813377,
MCULE-7918185126,
SMR000497993,
F3394-1119,
4-[({[4-(2-chlorophenoxy)phenyl]sulfonyl}amino)methyl]benzoic acid,
CID2241575,
|
| Complexity | 607 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 417.044g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 417.86g/mol |
| Monoisotopic Mass | 417.044g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number