| CAS Number | 1334012-17-7 |
| Catalog Number | AG01AJMI |
| Chemical Name | 3-(2,3-dihydro-1,4-benzodioxine-6-sulfinyl)propanoic acid |
| IUPAC Name | 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanoic acid |
| InChI | InChI=1S/C11H12O5S/c12-11(13)3-6-17(14)8-1-2-9-10(7-8)16-5-4-15-9/h1-2,7H,3-6H2,(H,12,13) |
| InChI Key | PHYGIHOXGVLYEV-UHFFFAOYSA-N |
| MDL Number | MFCD19982359 |
| Molecular Formula | C11H12O5S |
| Molecular Weight | 256.2750 |
| SMILES | OC(CCS(C1=CC2=C(OCCO2)C=C1)=O)=O |
| Synonyms | 3-(2,3-dihydro-1,4-benzodioxine-6-sulfinyl)propanoic acid,
1334012-17-7,
AKOS017496504,
MCULE-6387935324,
NE32188,
EN300-81278,
Z1250089983,
|
| Complexity | 306 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 256.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 256.272g/mol |
| Monoisotopic Mass | 256.041g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 92A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number