| CAS Number | 1156165-48-8 |
| Catalog Number | AG01ANBT |
| Chemical Name | 2-(4-cyclopropylmethanesulfonylphenyl)acetic acid |
| IUPAC Name | 2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid |
| InChI | InChI=1S/C12H14O4S/c13-12(14)7-9-3-5-11(6-4-9)17(15,16)8-10-1-2-10/h3-6,10H,1-2,7-8H2,(H,13,14) |
| InChI Key | HJHIWZSHVWABCJ-UHFFFAOYSA-N |
| MDL Number | MFCD12434736 |
| Molecular Formula | C12H14O4S |
| Molecular Weight | 254.3022 |
| SMILES | OC(CC1=CC=C(S(CC2CC2)(=O)=O)C=C1)=O |
| Synonyms | 2-(4-cyclopropylmethanesulfonylphenyl)acetic acid,
1156165-48-8,
SCHEMBL16799853,
ZINC36765555,
AKOS005851390,
4-[(Cyclopropylmethyl)sulfonyl]phenylacetic Acid,
benzeneacetic acid, 4-[(cyclopropylmethyl)sulfonyl]-,
|
| Complexity | 370 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 254.061g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 254.3g/mol |
| Monoisotopic Mass | 254.061g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
Lot Number