Esuprone

CAT: 0127-BUP14542-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP14542-05Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

91406-11-0

Synonyms

LU-43839, LU 43839, LU43839

Purity

=98%

Smiles

CC=1C=2C(=CC(OS(CC)(=O)=O)=CC2)OC(=O)C1C

Chemical Information

Esuprone

Esuprone is a small molecule drug. Esuprone has a monoisotopic molecular weight of 282.06 Da.

CAS Number	91406-11-0
PubChem CID	65827
IUPAC Name	(3,4-dimethyl-2-oxochromen-7-yl) ethanesulfonate
Molecular Formula	C13H14O5S
Molecular Weight	282.31
XLogP	2.1
Topological Polar Surface Area	78.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	19
Formal Charge	0
Complexity	500

SMILES

CCS(=O)(=O)OC1=CC2=C(C=C1)C(=C(C(=O)O2)C)C

InChI

InChI=1S/C13H14O5S/c1-4-19(15,16)18-10-5-6-11-8(2)9(3)13(14)17-12(11)7-10/h5-7H,4H2,1-3H3

InChIKey

CHDGAVDQRSPBTA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 91406-11-0

CID: 65827

Formula: C13H14O5S

MW: 282.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	282.31
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	282.05619472
Monoisotopic Mass	282.05619472
Topological Polar Surface Area	78.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	500
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
GTR19197666-01	Esuprone