| CAS Number | 868238-01-1 |
| Catalog Number | AG00GUDJ |
| Chemical Name | 3-(N-(Prop-2-yn-1-yl)sulfamoyl)benzoic acid |
| IUPAC Name | 3-(prop-2-ynylsulfamoyl)benzoic acid |
| InChI | InChI=1S/C10H9NO4S/c1-2-6-11-16(14,15)9-5-3-4-8(7-9)10(12)13/h1,3-5,7,11H,6H2,(H,12,13) |
| InChI Key | JXDOWVPMLOMFRR-UHFFFAOYSA-N |
| MDL Number | MFCD14155632 |
| Molecular Formula | C10H9NO4S |
| Molecular Weight | 239.2478 |
| SMILES | O=C(O)C1=CC=CC(S(=O)(NCC#C)=O)=C1 |
| Synonyms | 3-[(prop-2-ynylamino)sulfonyl]benzoic acid,
868238-01-1,
EN300-14240,
3-(prop-2-ynylsulfamoyl)benzoic Acid,
AC1OFJPT,
AC1Q72UA,
CTK5J0831,
ZINC4218147,
AKOS000202495,
MCULE-4779840810,
NE13562,
3-[(prop-2-yn-1-yl)sulfamoyl]benzoic acid,
3-(N-(Prop-2-yn-1-yl)sulfamoyl)benzoic acid,
J-511443,
CID7130597,
[4-(2-oxopyrrolidin-1-yl)phenyl]acetic acid,
|
| Complexity | 400 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 239.025g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 239.245g/mol |
| Monoisotopic Mass | 239.025g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 91.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number