| CAS Number | 1042613-44-4 |
| Catalog Number | AG019X0N |
| Chemical Name | 2-{[4-(3-methylphenyl)piperazin-1-yl]sulfonyl}acetic acid |
| IUPAC Name | 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetic acid |
| InChI | InChI=1S/C13H18N2O4S/c1-11-3-2-4-12(9-11)14-5-7-15(8-6-14)20(18,19)10-13(16)17/h2-4,9H,5-8,10H2,1H3,(H,16,17) |
| InChI Key | NOBGXTAUGOMCRI-UHFFFAOYSA-N |
| MDL Number | MFCD13195929 |
| Molecular Formula | C13H18N2O4S |
| Molecular Weight | 298.3580 |
| SMILES | CC1=CC(N2CCN(S(CC(O)=O)(=O)=O)CC2)=CC=C1 |
| Synonyms | 2-{[4-(3-methylphenyl)piperazin-1-yl]sulfonyl}acetic acid,
1042613-44-4,
2-{[4-(3-methylphenyl)piperazine-1-]sulfonyl}acetic acid,
AC1Q2H5P,
ZINC20245272,
AKOS009207016,
MCULE-4283899896,
NE27346,
EN300-53713,
Z1142870754,
2-([4-(3-methylphenyl)piperazine-1-]sulfonyl)acetic acid,
|
| Complexity | 438 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 298.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 298.357g/mol |
| Monoisotopic Mass | 298.099g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 86.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
Lot Number