| CAS Number | 7180-09-8 |
| Catalog Number | AG01A83J(AGN-PC-0016CR) |
| Chemical Name | 4-(2-Hydroxyethanesulfonyl)benzoic acid |
| IUPAC Name | 4-(2-hydroxyethylsulfonyl)benzoic acid |
| InChI | InChI=1S/C9H10O5S/c10-5-6-15(13,14)8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2,(H,11,12) |
| InChI Key | TVRGHZKBZMVMKV-UHFFFAOYSA-N |
| MDL Number | MFCD11179735 |
| Molecular Formula | C9H10O5S |
| Molecular Weight | 230.2377 |
| SMILES | OCCS(C1=CC=C(C(O)=O)C=C1)(=O)=O |
| Synonyms | 4-(2-hydroxyethanesulfonyl)benzoic acid,
7180-09-8,
4-[(2-hydroxyethane)sulfonyl]benzoic acid,
4-(2-hydroxyethylsulfonyl)benzoic acid,
AC1Q7DAM,
SCHEMBL1018318,
CTK2G2467,
DTXSID60559423,
TVRGHZKBZMVMKV-UHFFFAOYSA-N,
ZINC34283317,
AKOS008122209,
MCULE-6794158607,
NE56380,
Benzoic acid, 4-[(2-hydroxyethyl)sulfonyl]-,
EN300-60635,
|
| Complexity | 308 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 230.025g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 230.234g/mol |
| Monoisotopic Mass | 230.025g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 100A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number