| CAS Number | 875163-37-4 |
| Catalog Number | AG019PHI |
| Chemical Name | 2-[2-(methanesulfonylmethyl)-1H-1,3-benzodiazol-1-yl]acetic acid |
| IUPAC Name | 2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid |
| InChI | InChI=1S/C11H12N2O4S/c1-18(16,17)7-10-12-8-4-2-3-5-9(8)13(10)6-11(14)15/h2-5H,6-7H2,1H3,(H,14,15) |
| InChI Key | IRINSPQIWSZSOW-UHFFFAOYSA-N |
| MDL Number | MFCD28155335 |
| Molecular Formula | C11H12N2O4S |
| Molecular Weight | 268.2890 |
| SMILES | CS(CC1N(CC(O)=O)C2=C(C=CC=C2)N=1)(=O)=O |
| Synonyms | 875163-37-4,
{2-[(methylsulfonyl)methyl]-1H-benzimidazol-1-yl}acetic acid,
2-[2-(methanesulfonylmethyl)-1H-1,3-benzodiazol-1-yl]acetic acid,
AC1OEVNN,
AC1Q4GM6,
CTK7J4914,
ZINC3888594,
AKOS008070004,
MCULE-3366806129,
NE20972,
EN300-23668,
2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid,
CID7063916,
1H-Benzimidazole-1-acetic acid, 2-[(methylsulfonyl)methyl],
2-[2-(methylsulfonylmethyl)benzoimidazol-1-yl]acetic Acid,
|
| Complexity | 417 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 268.052g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 268.287g/mol |
| Monoisotopic Mass | 268.052g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 97.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number