| CAS Number | 177744-96-6 |
| Catalog Number | AG00ADOR(AGN-PC-0WBN66) |
| Chemical Name | [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl](4-hydroxyphenyl)Methanone |
| IUPAC Name | [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-hydroxyphenyl)methanone |
| InChI | InChI=1S/C21H14O4S/c22-14-5-1-12(2-6-14)20(25)19-17-10-9-16(24)11-18(17)26-21(19)13-3-7-15(23)8-4-13/h1-11,22-24H |
| InChI Key | CTMKIRXPVZYQJP-UHFFFAOYSA-N |
| MDL Number | MFCD00058574 |
| Molecular Formula | C21H14O4S |
| Molecular Weight | 362.3985 |
| SMILES | C(C1=C(C2=CC=C(O)C=C2)SC2=CC(O)=CC=C21)(C1=CC=C(O)C=C1)=O |
| Synonyms | 177744-96-6,
(6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl)(4-hydroxyphenyl)methanone,
Raloxifene Impurity D,
SCHEMBL1665657,
CHEMBL3754181,
CTK7J9040,
CTMKIRXPVZYQJP-UHFFFAOYSA-N,
Raloxifene Des(piperidineethyl) Impurity,
2-(4-Hydroxyphenyl)-3-(4-Hydroxybenzoyl)-6-Hydroxybenzo[b]thiophene,
6-HYDROXY-2[4-HYDROXY PHENYL]-3[4-HYDROXY BENZOYL]BENZOTHIOPHENE,
[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl](4-hydroxyphenyl)methanone,
alpha-[2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thiophene-3-yl]-4-hydroxybenzaldehyde,
CID9863785,
LY 88074,
[6-hydroxy-2-(4-hydroxyphenyl)benzothiophen-3-yl]-(4-hydroxyphenyl)methanone,
X1H,
|
| Complexity | 496 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 362.06128g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 362.4g/mol |
| Monoisotopic Mass | 362.06128g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 106Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number