8013-0846 Screening compound: 3,5-di(tert-butyl)-4-hydroxyphenyl 3,3,3-trifluoro-2-(trifluoromethyl)propanethioate

8013-0846 Screening compound: 3,5-di(tert-butyl)-4-hydroxyphenyl 3,3,3-trifluoro-2-(trifluoromethyl)propanethioate
8013-0846 Screening compound: 3,5-di(tert-butyl)-4-hydroxyphenyl 3,3,3-trifluoro-2-(trifluoromethyl)propanethioate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0846
3,5-di(tert-butyl)-4-hydroxyphenyl 3,3,3-trifluoro-2-(trifluoromethyl)propanethioate

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

8013-0846

Molecular Formula

C18H22F6O2S (C18 H22 F6 O2 S)

Compound Name

3,5-di(tert-butyl)-4-hydroxyphenyl 3,3,3-trifluoro-2-(trifluoromethyl)propanethioate

IUPAC name

1-[(35-di-tert-butyl-4-hydroxyphenyl)sulfanyl]-333-trifluoro-2-(trifluoromethyl)propan-1-one

SMILES

CC(C)(C)c1cc(SC(C(C(F)(F)F)C(F)(F)F)=O)cc(C(C)(C)C)c1O

InChI

InChI=1S/C18H22F6O2S/c1-15(2,3)10-7-9(8-11(12(10)25)16(4,5)6)27-14(26)13(17(19,20)21)18(22,23)24/h7-8,13,25H,1-6H3

InChI Key

FSFCWSSQWSZJFK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408824

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

6.679

Distribution Coefficient, logD

6.679

Water Solubility, LogSw

-5.63

Polar Surface Area

28.989

Acid Dissociation Constant (pKa)

10.75

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.11

8013-0846 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-0846 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0846?
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What is the minimum amount of 8013-0846 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0846
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0846
  • 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 8013-0846 available by request