6518-0614 Screening compound: 5-methoxy-2-[(phenylsulfinyl)methyl]-1-benzofuran-3-carboxylic acid

6518-0614 Screening compound: 5-methoxy-2-[(phenylsulfinyl)methyl]-1-benzofuran-3-carboxylic acid
6518-0614 Screening compound: 5-methoxy-2-[(phenylsulfinyl)methyl]-1-benzofuran-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6518-0614
5-methoxy-2-[(phenylsulfinyl)methyl]-1-benzofuran-3-carboxylic acid

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

6518-0614

Molecular Formula

C17H14O5S (C17 H14 O5 S)

Compound Name

5-methoxy-2-[(phenylsulfinyl)methyl]-1-benzofuran-3-carboxylic acid

IUPAC name

n/a

SMILES

COc(cc1)cc2c1oc(CS(c1ccccc1)=O)c2C(O)=O

InChI

InChI=1S/C17H16O5S/c1-21-11-7-8-14-13(9-11)16(17(18)19)15(22-14)10-23(20)12-5-3-2-4-6-12/h2-9H,10,23H2,1H3,(H,18,19)

InChI Key

MRPFBFIKFVPZSA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07392533

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

330.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.007

Distribution Coefficient, logD

1.145

Water Solubility, LogSw

-3.27

Polar Surface Area

59.027

Acid Dissociation Constant (pKa)

5.54

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

6518-0614 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with 6518-0614 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6518-0614?
Check Price and Availability of 6518-0614, 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 6518-0614 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6518-0614
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6518-0614
  • 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 6518-0614 available by request