8009-3686 Screening compound: 4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]-1,2-benzisothiazol-3(2H)-one

8009-3686 Screening compound: 4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]-1,2-benzisothiazol-3(2H)-one
8009-3686 Screening compound: 4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]-1,2-benzisothiazol-3(2H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-3686
4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]-1,2-benzisothiazol-3(2H)-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8009-3686

Molecular Formula

C14H6F3N3O6S (C14 H6 F3 N3 O6 S)

Compound Name

4,6-dinitro-2-[4-(trifluoromethoxy)phenyl]-1,2-benzisothiazol-3(2H)-one

IUPAC name

46-dinitro-2-[4-(trifluoromethoxy)phenyl]-23-dihydro-12-benzothiazol-3-one

SMILES

[O-][N+](c1cc(SN(C2=O)c(cc3)ccc3OC(F)(F)F)c2c([N+]([O-])=O)c1)=O

InChI

InChI=1S/C14H6F3N3O6S/c15-14(16,17)26-9-3-1-7(2-4-9)18-13(21)12-10(20(24)25)5-8(19(22)23)6-11(12)27-18/h1-6H

InChI Key

HXZYMMIJVCBLCL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01571810

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.28

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.256

Distribution Coefficient, logD

4.256

Water Solubility, LogSw

-4.76

Polar Surface Area

88.975

Acid Dissociation Constant (pKa)

14.00

Base Dissociation Constant (pKb)

-6.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.14

8009-3686 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8009-3686 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-3686?
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What is the minimum amount of 8009-3686 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-3686
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-3686
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8009-3686 available by request