| CAS Number | 731826-53-2 |
| Catalog Number | AG00FC6N |
| Chemical Name | 4-chloro-3-[(2,6-dimethylmorpholin-4-yl)sulfonyl]benzoic acid |
| IUPAC Name | 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid |
| InChI | InChI=1S/C13H16ClNO5S/c1-8-6-15(7-9(2)20-8)21(18,19)12-5-10(13(16)17)3-4-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17) |
| InChI Key | OEQFUZRYEZVPSD-UHFFFAOYSA-N |
| MDL Number | MFCD04632004 |
| Molecular Formula | C13H16ClNO5S |
| Molecular Weight | 333.7878 |
| SMILES | O=C(O)C1=CC=C(Cl)C(S(=O)(N2CC(C)OC(C)C2)=O)=C1 |
| Synonyms | 4-chloro-3-[(2,6-dimethylmorpholin-4-yl)sulfonyl]benzoic acid,
731826-53-2,
4-Chloro-3-((2,6-dimethylmorpholino)sulfonyl)benzoic acid,
AC1MY4UG,
AC1Q2RDL,
CTK6C5345,
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid,
AKOS000117028,
AKOS017264831,
MCULE-5693780565,
NE30883,
EN300-07924,
J-514993,
Z53035459,
CID3851171,
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-benzoic Acid,
|
| Complexity | 481 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 333.044g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 333.783g/mol |
| Monoisotopic Mass | 333.044g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 92.3A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number