0217-0098 Screening compound: 6-chloro-4-nitro-2-oxo-2H-1,3-benzoxathiol-5-olate

0217-0098 Screening compound: 6-chloro-4-nitro-2-oxo-2H-1,3-benzoxathiol-5-olate
0217-0098 Screening compound: 6-chloro-4-nitro-2-oxo-2H-1,3-benzoxathiol-5-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0217-0098
6-chloro-4-nitro-2-oxo-2H-1,3-benzoxathiol-5-olate

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

0217-0098

Molecular Formula

C7HClNO5S (C7 HClNO5 S)

Compound Name

6-chloro-4-nitro-2-oxo-2H-1,3-benzoxathiol-5-olate

IUPAC name

6-chloro-4-nitro-2-oxo-2H-13-benzoxathiol-5-olate

SMILES

[O-]c(c([N+]([O-])=O)c(c(O1)c2)SC1=O)c2Cl

InChI

InChI=1S/C7H2ClNO5S/c8-2-1-3-6(15-7(11)14-3)4(5(2)10)9(12)13/h1,10H/p-1

InChI Key

PIYCWIMSQRUMRH-UHFFFAOYSA-M

MDL Number (MFCD)

MFCD00804867

Chemical and Physical Properties

Saltdata

C6H5CH2NH2

Molecular Weight

246.61

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.397

Distribution Coefficient, logD

2.397

Water Solubility, LogSw

-2.90

Polar Surface Area

70.569

Acid Dissociation Constant (pKa)

14.00

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

0217-0098 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 0217-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0217-0098?
Check Price and Availability of 0217-0098, 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 0217-0098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0217-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0217-0098
  • 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 0217-0098 available by request