PS10

CAT: 0607-BA8070-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0607-BA8070-50Size:50 mg

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CAS Number

1564265-82-2

Form

A solid

Molecular Formula

C14H13NO6S

Molecular Weight

323.32

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

2-((2,4-Dihydroxyphenyl)sulfonyl)isoindoline-4,6-diol

inhibitor of pyruvate dehydrogenase kinase; structure in first source

CAS Number	1564265-82-2
PubChem CID	72376512
IUPAC Name	2-(2,4-dihydroxyphenyl)sulfonyl-1,3-dihydroisoindole-4,6-diol
Molecular Formula	C14H13NO6S
Molecular Weight	323.32
XLogP	1.3
Topological Polar Surface Area	127
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Heavy Atom Count	22
Formal Charge	0
Complexity	506

SMILES

C1C2=C(CN1S(=O)(=O)C3=C(C=C(C=C3)O)O)C(=CC(=C2)O)O

InChI

InChI=1S/C14H13NO6S/c16-9-1-2-14(13(19)4-9)22(20,21)15-6-8-3-10(17)5-12(18)11(8)7-15/h1-5,16-19H,6-7H2

InChIKey

SVUZJWAAXPEMKJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1564265-82-2

CID: 72376512

Formula: C14H13NO6S

MW: 323.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	323.32
XLogP3	1.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	323.04635831
Monoisotopic Mass	323.04635831
Topological Polar Surface Area	127 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	506
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