0682-0057 Screening compound: 2-formylphenyl 4-methylbenzene-1-sulfonate

0682-0057 Screening compound: 2-formylphenyl 4-methylbenzene-1-sulfonate
0682-0057 Screening compound: 2-formylphenyl 4-methylbenzene-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0682-0057
2-formylphenyl 4-methylbenzene-1-sulfonate

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

0682-0057

Molecular Formula

C14H12O4S (C14 H12 O4 S)

Compound Name

2-formylphenyl 4-methylbenzene-1-sulfonate

IUPAC name

2-formylphenyl 4-methylbenzene-1-sulfonate

SMILES

Cc(cc1)ccc1S(Oc1c(C=O)cccc1)(=O)=O

InChI

InChI=1S/C14H12O4S/c1-11-6-8-13(9-7-11)19(16,17)18-14-5-3-2-4-12(14)10-15/h2-10H,1H3

InChI Key

IPWGJYLXLDJKOC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00431696

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

276.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.979

Distribution Coefficient, logD

2.979

Water Solubility, LogSw

-3.21

Polar Surface Area

50.246

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.10

0682-0057 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 0682-0057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0682-0057?
Check Price and Availability of 0682-0057, 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 0682-0057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0682-0057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0682-0057
  • 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 0682-0057 available by request