| CAS Number | 18626-51-2 |
| Catalog Number | AG01AB6V |
| Chemical Name | 2-[(2,4-Dimethylphenyl)sulfanyl]-2-phenylacetic acid |
| IUPAC Name | 2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid |
| InChI | InChI=1S/C16H16O2S/c1-11-8-9-14(12(2)10-11)19-15(16(17)18)13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H,17,18) |
| InChI Key | UDDBXTSRNQGANI-UHFFFAOYSA-N |
| MDL Number | MFCD09715290 |
| Molecular Formula | C16H16O2S |
| Molecular Weight | 272.3620 |
| SMILES | CC1=CC(C)=C(SC(C2=CC=CC=C2)C(O)=O)C=C1 |
| Synonyms | 2-[(2,4-dimethylphenyl)sulfanyl]-2-phenylacetic acid,
18626-51-2,
AC1Q2I8I,
AKOS000199542,
AKOS016874455,
MCULE-9487349586,
NE27186,
EN300-70644,
Z56279649,
|
| Complexity | 299 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 272.087g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 272.362g/mol |
| Monoisotopic Mass | 272.087g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number