4068-0078 Screening compound: 4-(acetyloxy)-3-(3,4-dimethylbenzenesulfonyl)phenyl acetate

4068-0078 Screening compound: 4-(acetyloxy)-3-(3,4-dimethylbenzenesulfonyl)phenyl acetate
4068-0078 Screening compound: 4-(acetyloxy)-3-(3,4-dimethylbenzenesulfonyl)phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4068-0078
4-(acetyloxy)-3-(3,4-dimethylbenzenesulfonyl)phenyl acetate

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

4068-0078

Molecular Formula

C18H18O6S (C18 H18 O6 S)

Compound Name

4-(acetyloxy)-3-(3,4-dimethylbenzenesulfonyl)phenyl acetate

IUPAC name

4-(acetyloxy)-3-(34-dimethylbenzenesulfonyl)phenyl acetate

SMILES

CC(Oc(cc1)cc(S(c2cc(C)c(C)cc2)(=O)=O)c1OC(C)=O)=O

InChI

InChI=1S/C18H18O6S/c1-11-5-7-16(9-12(11)2)25(21,22)18-10-15(23-13(3)19)6-8-17(18)24-14(4)20/h5-10H,1-4H3

InChI Key

YYPSFTHHDHSNDQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00623437

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.4

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.923

Distribution Coefficient, logD

2.923

Water Solubility, LogSw

-3.28

Polar Surface Area

71.328

Acid Dissociation Constant (pKa)

22.67

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

4068-0078 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4068-0078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4068-0078?
Check Price and Availability of 4068-0078, 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 4068-0078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4068-0078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4068-0078
  • 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 4068-0078 available by request