| CAS Number | 1423031-53-1 |
| Catalog Number | AG019V4T(AGN-PC-0WOAI1) |
| Chemical Name | 4-(Chlorosulfonyl)-1-ethyl-1H-pyrrole-2-carboxylic acid |
| IUPAC Name | 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylic acid |
| InChI | InChI=1S/C7H8ClNO4S/c1-2-9-4-5(14(8,12)13)3-6(9)7(10)11/h3-4H,2H2,1H3,(H,10,11) |
| InChI Key | MCCVITQSMUEWFR-UHFFFAOYSA-N |
| MDL Number | MFCD22578749 |
| Molecular Formula | C7H8ClNO4S |
| Molecular Weight | 237.6607 |
| SMILES | CCN1C(C(O)=O)=CC(S(Cl)(=O)=O)=C1 |
| Synonyms | 4-(chlorosulfonyl)-1-ethyl-1H-pyrrole-2-carboxylic acid,
1423031-53-1,
SCHEMBL17700941,
AKOS026729445,
ZINC100580829,
NE30569,
|
| Complexity | 323 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 236.986g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 237.654g/mol |
| Monoisotopic Mass | 236.986g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 84.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number