| CAS Number | 79094-22-7 |
| Catalog Number | AG019PGD |
| Chemical Name | 4-(2-[(Methylsulfonyl)amino]ethyl)benzoic acid |
| IUPAC Name | 4-[2-(methanesulfonamido)ethyl]benzoic acid |
| InChI | InChI=1S/C10H13NO4S/c1-16(14,15)11-7-6-8-2-4-9(5-3-8)10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13) |
| InChI Key | WYIOCTBMAODUCE-UHFFFAOYSA-N |
| MDL Number | MFCD07838454 |
| Molecular Formula | C10H13NO4S |
| Molecular Weight | 243.2795 |
| SMILES | CS(NCCC1=CC=C(C(O)=O)C=C1)(=O)=O |
| Synonyms | 4-(2-methanesulfonamidoethyl)benzoic Acid,
79094-22-7,
4-{2-[(methylsulfonyl)amino]ethyl}benzoic acid,
AC1OFMJX,
AC1Q4GR4,
SCHEMBL5349769,
CTK7I7860,
HMS1738F11,
ZINC4219184,
AKOS009057632,
MCULE-1364079710,
NE60052,
NCGC00334011-01,
4-[2-(methanesulfonamido)ethyl]benzoic acid,
EN300-23539,
AB01324466-02,
Z133900240,
CID7131920,
4-(2-methanesulfonylamino-ethyl)-benzoic acid,
|
| Complexity | 325 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 243.057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 243.277g/mol |
| Monoisotopic Mass | 243.057g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 91.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number