0083-0097 Screening compound: 2-{[(1Z)-3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene][3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]methyl}benzene-1-sulfonate

0083-0097 Screening compound: 2-{[(1Z)-3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene][3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]methyl}benzene-1-sulfonate
0083-0097 Screening compound: 2-{[(1Z)-3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene][3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]methyl}benzene-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0083-0097
2-{[(1Z)-3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene][3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]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

0083-0097

Molecular Formula

C27H27Br2O5S (C27 H27 Br2 O5 S)

Compound Name

2-{[(1Z)-3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene][3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]methyl}benzene-1-sulfonate

IUPAC name

2-{[(1Z)-3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-25-dien-1-ylidene][3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]methyl}benzene-1-sulfonate

SMILES

CC(C)c1cc(/C(/c(cccc2)c2S([O-])(=O)=O)=C(\C=C(C(C)C)C2=O)/C(C)=C2Br)c(C)c(Br)c1O

InChI

InChI=1S/C27H28Br2O5S/c1-13(2)18-11-20(15(5)24(28)26(18)30)23(17-9-7-8-10-22(17)35(32,33)34)21-12-19(14(3)4)27(31)25(29)16(21)6/h7-14,30H,1-6H3,(H,32,33,34)/p-1

InChI Key

WXPNWDZVBHQEAA-UHFFFAOYSA-M

MDL Number (MFCD)

MFCD00982071

Chemical and Physical Properties

Saltdata

NH4+

Molecular Weight

623.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.436

Distribution Coefficient, logD

5.425

Water Solubility, LogSw

-5.29

Polar Surface Area

70.927

Acid Dissociation Constant (pKa)

9.00

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

References: we are preparing a list of scientific research reports with 0083-0097 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0083-0097?
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What is the minimum amount of 0083-0097 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0083-0097
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0083-0097
  • 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 0083-0097 available by request