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OBHS

CAT: 0804-HY-146424Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-146424Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
OBHS is an estrogen receptor α (ERα) inhibitor. OBHS can also be used as a blowing agent[1][2].
CAS Number
870614-18-9
UNSPSC
12352005
Target
Estrogen Receptor/ERR
Type
Reference compound
Related Pathways
Vitamin D Related/Nuclear Receptor
Applications
Cancer-programmed cell death
Field of Research
Cancer; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/obhs.html
Solubility
10 mM in DMSO
Smiles
O=S([C@H]1C[C@@H]2C(C3=CC=C(C=C3)O)=C([C@H]1O2)C4=CC=C(C=C4)O)(OC5=CC=CC=C5)=O
Molecular Formula
C24H20O6S
Molecular Weight
436.48
References & Citations
[1]He M, et al. Design, synthesis and biological evaluation of novel dual-acting modulators targeting both estrogen receptor α (ERα) and lysine-specific demethylase 1 (LSD1) for treatment of breast cancer. Eur J Med Chem. 2020 Jun 1;195:112281. |[2]Srikham J, et al. Foamability of Natural rubber (NR) /Poly (butylenes adipate-co-terephthalate) (PBAT) Thermoplastic Vulcanizate with OBSH as a blowing agent. 2020 IOP Conf. Ser.: Mater. Sci. Eng. 965 012018.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Phenyl 5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
CAS Number870614-18-9
PubChem CID11582925
IUPAC Namephenyl (1R,2S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Molecular FormulaC24H20O6S
Molecular Weight436.5
XLogP3.5
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity764
SMILES
C1[C@@H]([C@H]2C(=C([C@@H]1O2)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)S(=O)(=O)OC5=CC=CC=C5
InChI
InChI=1S/C24H20O6S/c25-17-10-6-15(7-11-17)22-20-14-21(31(27,28)30-19-4-2-1-3-5-19)24(29-20)23(22)16-8-12-18(26)13-9-16/h1-13,20-21,24-26H,14H2/t20-,21+,24+/m1/s1
InChIKey
KRJVPVGVFUQQGQ-DPLHUUCSSA-N
Chemical Structure
2D Structure
2D structure of Phenyl 5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
CAS: 870614-18-9
CID: 11582925
Formula: C24H20O6S
MW: 436.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight436.5
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass436.09805953
Monoisotopic Mass436.09805953
Topological Polar Surface Area101 Ų
Heavy Atom Count31
Formal Charge0
Complexity764
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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