0814-0051 Screening compound: ({4-[4-(3,5-di-tert-butylbenzoylsulfanyl)phenoxy]phenyl}sulfanyl)(3,5-di-tert-butylphenyl)methanone

0814-0051 Screening compound: ({4-[4-(3,5-di-tert-butylbenzoylsulfanyl)phenoxy]phenyl}sulfanyl)(3,5-di-tert-butylphenyl)methanone
0814-0051 Screening compound: ({4-[4-(3,5-di-tert-butylbenzoylsulfanyl)phenoxy]phenyl}sulfanyl)(3,5-di-tert-butylphenyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 0814-0051
({4-[4-(3,5-di-tert-butylbenzoylsulfanyl)phenoxy]phenyl}sulfanyl)(3,5-di-tert-butylphenyl)methanone

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

0814-0051

Molecular Formula

C42H50O3S2 (C42 H50 O3 S2)

Compound Name

({4-[4-(3,5-di-tert-butylbenzoylsulfanyl)phenoxy]phenyl}sulfanyl)(3,5-di-tert-butylphenyl)methanone

IUPAC name

({4-[4-(35-di-tert-butylbenzoylsulfanyl)phenoxy]phenyl}sulfanyl)(35-di-tert-butylphenyl)methanone

SMILES

CC(C)(C)c1cc(C(Sc(cc2)ccc2Oc(cc2)ccc2SC(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)=O)=O)cc(C(C)(C)C)c1

InChI

InChI=1S/C42H50O3S2/c1-39(2,3)29-21-27(22-30(25-29)40(4,5)6)37(43)46-35-17-13-33(14-18-35)45-34-15-19-36(20-16-34)47-38(44)28-23-31(41(7,8)9)26-32(24-28)42(10,11)12/h13-26H,1-12H3

InChI Key

ACKPUYRDPGNRDF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00309043

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

666.99

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

14.686

Distribution Coefficient, logD

14.686

Water Solubility, LogSw

-5.83

Polar Surface Area

32.987

Acid Dissociation Constant (pKa)

30.17

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

0814-0051 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with 0814-0051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0814-0051?
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What is the minimum amount of 0814-0051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0814-0051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0814-0051
  • 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 0814-0051 available by request