0091-0127 Screening compound: methyl 3-(4-{[4-(3-methoxy-3-oxopropanesulfonyl)phenyl]methyl}benzenesulfonyl)propanoate

0091-0127 Screening compound: methyl 3-(4-{[4-(3-methoxy-3-oxopropanesulfonyl)phenyl]methyl}benzenesulfonyl)propanoate
0091-0127 Screening compound: methyl 3-(4-{[4-(3-methoxy-3-oxopropanesulfonyl)phenyl]methyl}benzenesulfonyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0091-0127
methyl 3-(4-{[4-(3-methoxy-3-oxopropanesulfonyl)phenyl]methyl}benzenesulfonyl)propanoate

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

0091-0127

Molecular Formula

C21H24O8S2 (C21 H24 O8 S2)

Compound Name

methyl 3-(4-{[4-(3-methoxy-3-oxopropanesulfonyl)phenyl]methyl}benzenesulfonyl)propanoate

IUPAC name

methyl 3-(4-{[4-(3-methoxy-3-oxopropanesulfonyl)phenyl]methyl}benzenesulfonyl)propanoate

SMILES

COC(CCS(c1ccc(Cc(cc2)ccc2S(CCC(OC)=O)(=O)=O)cc1)(=O)=O)=O

InChI

InChI=1S/C21H24O8S2/c1-28-20(22)11-13-30(24,25)18-7-3-16(4-8-18)15-17-5-9-19(10-6-17)31(26,27)14-12-21(23)29-2/h3-10H,11-15H2,1-2H3

InChI Key

AXZULYGNGXWAIX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00568735

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.55

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.685

Distribution Coefficient, logD

1.685

Water Solubility, LogSw

-2.21

Polar Surface Area

99.197

Acid Dissociation Constant (pKa)

21.15

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

0091-0127 in Drug Discovery

Included in Screening Libraries

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 0091-0127 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0091-0127?
Check Price and Availability of 0091-0127, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 0091-0127 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0091-0127
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0091-0127
  • 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 0091-0127 available by request