4157-2676 Screening compound: methyl (2E)-3-fluoro-3-[(4-hydroxy-3,5-dimethylphenyl)sulfanyl]-2-(trifluoromethyl)prop-2-enoate

4157-2676 Screening compound: methyl (2E)-3-fluoro-3-[(4-hydroxy-3,5-dimethylphenyl)sulfanyl]-2-(trifluoromethyl)prop-2-enoate
4157-2676 Screening compound: methyl (2E)-3-fluoro-3-[(4-hydroxy-3,5-dimethylphenyl)sulfanyl]-2-(trifluoromethyl)prop-2-enoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4157-2676
methyl (2E)-3-fluoro-3-[(4-hydroxy-3,5-dimethylphenyl)sulfanyl]-2-(trifluoromethyl)prop-2-enoate

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

4157-2676

Molecular Formula

C13H12F4O3S (C13 H12 F4 O3 S)

Compound Name

methyl (2E)-3-fluoro-3-[(4-hydroxy-3,5-dimethylphenyl)sulfanyl]-2-(trifluoromethyl)prop-2-enoate

IUPAC name

methyl (2E)-3-fluoro-3-[(4-hydroxy-35-dimethylphenyl)sulfanyl]-2-(trifluoromethyl)prop-2-enoate

SMILES

Cc1cc(S/C(/F)=C(/C(F)(F)F)\C(OC)=O)cc(C)c1O

InChI

InChI=1S/C13H12F4O3S/c1-6-4-8(5-7(2)10(6)18)21-11(14)9(12(19)20-3)13(15,16)17/h4-5,18H,1-3H3

InChI Key

WYVZUWOMKMJFHS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03016343

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

324.3

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.733

Distribution Coefficient, logD

3.733

Water Solubility, LogSw

-3.83

Polar Surface Area

36.891

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

4157-2676 in Drug Discovery

Included in Screening Libraries

Human Kinases Annotated Library (2415 compounds)

Carbonic Anhydrase II Library (4939 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4157-2676 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4157-2676?
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What is the minimum amount of 4157-2676 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4157-2676
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4157-2676
  • 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 4157-2676 available by request