| CAS Number | 929972-24-7 |
| Catalog Number | AG019KIJ |
| Chemical Name | Cyanomethyl 4-(aminosulfonyl)benzoate |
| IUPAC Name | cyanomethyl 4-sulfamoylbenzoate |
| InChI | InChI=1S/C9H8N2O4S/c10-5-6-15-9(12)7-1-3-8(4-2-7)16(11,13)14/h1-4H,6H2,(H2,11,13,14) |
| InChI Key | FKRUTRMQCRUPCC-UHFFFAOYSA-N |
| MDL Number | MFCD09040504 |
| Molecular Formula | C9H8N2O4S |
| Molecular Weight | 240.2358 |
| SMILES | NS(C1=CC=C(C(OCC#N)=O)C=C1)(=O)=O |
| Synonyms | cyanomethyl 4-sulfamoylbenzoate,
cyanomethyl 4-(aminosulfonyl)benzoate,
929972-24-7,
AC1Q55AG,
CTK7D0587,
ZINC12505350,
AKOS033598975,
MCULE-8745761902,
NE40434,
EN300-27085,
Z18197057,
|
| Complexity | 395 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 240.02g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 240.233g/mol |
| Monoisotopic Mass | 240.02g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 119A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number