| CAS Number | 1105193-73-4 |
| Catalog Number | AG01AHQM(AGN-PC-0WCNOP) |
| Chemical Name | 2-[4-(Propane-2-sulfonyl)phenyl]acetic acid |
| IUPAC Name | 2-(4-propan-2-ylsulfonylphenyl)acetic acid |
| InChI | InChI=1S/C11H14O4S/c1-8(2)16(14,15)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13) |
| InChI Key | DNYIDVSDKGJLEJ-UHFFFAOYSA-N |
| MDL Number | MFCD11986718 |
| Molecular Formula | C11H14O4S |
| Molecular Weight | 242.2915 |
| SMILES | CC(S(C1=CC=C(CC(O)=O)C=C1)(=O)=O)C |
| Synonyms | 1105193-73-4,
2-[4-(propane-2-sulfonyl)phenyl]acetic acid,
[4-(Isopropylsulfonyl)phenyl]acetic acid,
SCHEMBL16799991,
ZINC22699177,
AKOS009483774,
MCULE-1258406254,
[4-(propane-2-sulfonyl)phenyl]acetic acid,
EN300-75506,
L-3346,
2-{4-[(1-methylethyl)sulfonyl]phenyl}acetic acid,
F2144-0015,
Z1642389850,
2-(4-propan-2-ylsulfonylphenyl)acetic acid,
|
| Complexity | 332 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 242.061g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 242.289g/mol |
| Monoisotopic Mass | 242.061g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number