| CAS Number | 99987-06-1 |
| Catalog Number | AG019OYS |
| Chemical Name | 4-[Methyl(propan-2-yl)sulfamoyl]benzoic acid |
| IUPAC Name | 4-[methyl(propan-2-yl)sulfamoyl]benzoic acid |
| InChI | InChI=1S/C11H15NO4S/c1-8(2)12(3)17(15,16)10-6-4-9(5-7-10)11(13)14/h4-8H,1-3H3,(H,13,14) |
| InChI Key | CYZHRRSXXGFFIH-UHFFFAOYSA-N |
| MDL Number | MFCD09041434 |
| Molecular Formula | C11H15NO4S |
| Molecular Weight | 257.3061 |
| SMILES | CC(N(S(C1=CC=C(C(O)=O)C=C1)(=O)=O)C)C |
| Synonyms | 4-[methyl(propan-2-yl)sulfamoyl]benzoic acid,
99987-06-1,
4-{[isopropyl(methyl)amino]sulfonyl}benzoic acid,
SCHEMBL17908029,
CTK6A9380,
ZINC21949329,
AKOS000123905,
MCULE-1782131768,
NE14134,
EN300-16254,
Z53040215,
AC1Q1PX9,
Benzoic acid, 4-[[methyl(1-methylethyl)amino]sulfonyl],
|
| Complexity | 363 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.072179g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.31g/mol |
| Monoisotopic Mass | 257.072179g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 83.1Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number