0083-0094 Screening compound: 2-{[(1Z)-3,5-dibromo-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene](3,5-dibromo-4-hydroxy-2-methylphenyl)methyl}benzene-1-sulfonate

0083-0094 Screening compound: 2-{[(1Z)-3,5-dibromo-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene](3,5-dibromo-4-hydroxy-2-methylphenyl)methyl}benzene-1-sulfonate
0083-0094 Screening compound: 2-{[(1Z)-3,5-dibromo-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene](3,5-dibromo-4-hydroxy-2-methylphenyl)methyl}benzene-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0083-0094
2-{[(1Z)-3,5-dibromo-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene](3,5-dibromo-4-hydroxy-2-methylphenyl)methyl}benzene-1-sulfonate

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

0083-0094

Molecular Formula

C21H13Br4O5S (C21 H13 Br4 O5 S)

Compound Name

2-{[(1Z)-3,5-dibromo-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene](3,5-dibromo-4-hydroxy-2-methylphenyl)methyl}benzene-1-sulfonate

IUPAC name

2-{[(1Z)-35-dibromo-2-methyl-4-oxocyclohexa-25-dien-1-ylidene](35-dibromo-4-hydroxy-2-methylphenyl)methyl}benzene-1-sulfonate

SMILES

Cc(c(Br)c(c(Br)c1)O)c1/C(/c(cccc1)c1S([O-])(=O)=O)=C(\C=C(C1=O)Br)/C(C)=C1Br

InChI

InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)20(26)18(9)24)17(11-5-3-4-6-16(11)31(28,29)30)13-8-15(23)21(27)19(25)10(13)2/h3-8,26H,1-2H3,(H,28,29,30)/p-1

InChI Key

INBQSOALTMPZQK-UHFFFAOYSA-M

MDL Number (MFCD)

MFCD00982069

Chemical and Physical Properties

Saltdata

NH4+

Molecular Weight

697.01

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.503

Distribution Coefficient, logD

4.009

Water Solubility, LogSw

-4.30

Polar Surface Area

70.927

Acid Dissociation Constant (pKa)

7.07

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

References: we are preparing a list of scientific research reports with 0083-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0083-0094?
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What is the minimum amount of 0083-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0083-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0083-0094
  • 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 0083-0094 available by request