4158-0581 Screening compound: 5-{[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-dicarboxylic acid

4158-0581 Screening compound: 5-{[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-dicarboxylic acid
4158-0581 Screening compound: 5-{[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-dicarboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4158-0581
5-{[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-dicarboxylic 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

4158-0581

Molecular Formula

C17H5F17O5 (C17 H5 F17 O5)

Compound Name

5-{[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-dicarboxylic acid

IUPAC name

5-{[1114555-heptafluoro-3-(1112333-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-13-dicarboxylic acid

SMILES

OC(c1cc(OC(C(F)(F)F)=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)cc(C(O)=O)c1)=O

InChI

InChI=1S/C17H5F17O5/c18-11(14(23,24)25,15(26,27)28)7(12(19,16(29,30)31)17(32,33)34)8(13(20,21)22)39-6-2-4(9(35)36)1-5(3-6)10(37)38/h1-3H,(H,35,36)(H,37,38)

InChI Key

LDLRRXSIVVBDSG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03016356

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

612.2

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.905

Distribution Coefficient, logD

3.505

Water Solubility, LogSw

-5.96

Polar Surface Area

63.709

Acid Dissociation Constant (pKa)

3.73

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.20

References: we are preparing a list of scientific research reports with 4158-0581 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4158-0581
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4158-0581
  • 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 4158-0581 available by request