| CAS Number | 847759-03-9 |
| Catalog Number | AG019OE8 |
| Chemical Name | 4-[(Carbamoylmethyl)sulfamoyl]benzoic acid |
| IUPAC Name | 4-[(2-amino-2-oxoethyl)sulfamoyl]benzoic acid |
| InChI | InChI=1S/C9H10N2O5S/c10-8(12)5-11-17(15,16)7-3-1-6(2-4-7)9(13)14/h1-4,11H,5H2,(H2,10,12)(H,13,14) |
| InChI Key | VRSNERLTYVAEOX-UHFFFAOYSA-N |
| MDL Number | MFCD07311273 |
| Molecular Formula | C9H10N2O5S |
| Molecular Weight | 258.2511 |
| SMILES | NC(CNS(C1=CC=C(C(O)=O)C=C1)(=O)=O)=O |
| Synonyms | 4-[(carbamoylmethyl)sulfamoyl]benzoic acid,
4-{[(2-amino-2-oxoethyl)amino]sulfonyl}benzoic acid,
847759-03-9,
EN300-13699,
AC1NLQUT,
AC1Q4ZPL,
CTK7D3333,
ZINC4206903,
AKOS000200111,
MCULE-9813374217,
NE55394,
NCGC00341326-01,
BC1333934,
4-[(2-amino-2-oxoethyl)sulfamoyl]benzoic acid,
AB01331777-02,
CID4962593,
4-(carbamoylmethylsulfamoyl)benzoic Acid,
|
| Complexity | 392 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 258.031g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 258.248g/mol |
| Monoisotopic Mass | 258.031g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 135A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number