| CAS Number | 1352750-34-5 |
| Catalog Number | AG009BP3 |
| Chemical Name | WSP-1 |
| IUPAC Name | (6'-methoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 2-(pyridin-2-yldisulfanyl)benzoate |
| InChI | InChI=1S/C33H21NO6S2/c1-37-20-13-15-25-27(18-20)39-28-19-21(14-16-26(28)33(25)24-10-4-2-8-22(24)32(36)40-33)38-31(35)23-9-3-5-11-29(23)41-42-30-12-6-7-17-34-30/h2-19H,1H3 |
| InChI Key | VHKQAUGSGQUCDU-UHFFFAOYSA-N |
| MDL Number | MFCD31010433 |
| Molecular Formula | C33H21NO6S2 |
| Molecular Weight | 591.6529 |
| SMILES | N1=C(C=CC=C1)SSC1=C(C(=O)OC=2C=C3OC=4C=C(C=CC4C4(C3=CC2)OC(C2=CC=CC=C24)=O)OC)C=CC=C1 |
| Synonyms | WSP1,
1352750-34-5,
3'-Methoxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-6'-yl 2-(pyridin-2-yldisulfanyl)benzoate,
Washington State Probe-1,
SCHEMBL16170089,
MFCD31010433,
2-(2-Pyridyldithio)benzoic acid 6-methoxy-3'-oxospiro[9H-xanthene-9,1'(3'H)-isobenzofuran]-3-yl ester,
3'-Methoxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-6'-yl 2-(pyridin-2-yldisulfanyl)benzoate / Washington State Probe-1,
WSP-1,
VHKQAUGSGQUCDU-UHFFFAOYSA-N,
|
| Complexity | 984 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 591.081g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 591.652g/mol |
| Monoisotopic Mass | 591.081g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 135A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number