2-[1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid

C22H16F2O3S — CID 2826071

IUPAC2-[1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid
SMILESO=C(CC(Sc1ccccc1C(=O)O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H16F2O3S/c23-16-9-5-14(6-10-16)19(25)13-21(15-7-11-17(24)12-8-15)28-20-4-2-1-3-18(20)22(26)27/h1-12,21H,13H2,(H,26,27)
InChIKeyVNNKXHKPVNCETH-UHFFFAOYSA-N
MW398.43 g/mol
LogP5.77
Rot. Bonds7

About 2-[1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid

2-[1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid (PubChem CID 2826071) has the molecular formula C22H16F2O3S and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid
PubChem CID2826071
Molecular FormulaC22H16F2O3S
Molecular Weight398.43 g/mol
Exact Mass398.08
IUPAC Name2-[1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid
SMILESO=C(CC(Sc1ccccc1C(=O)O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H16F2O3S/c23-16-9-5-14(6-10-16)19(25)13-21(15-7-11-17(24)12-8-15)28-20-4-2-1-3-18(20)22(26)27/h1-12,21H,13H2,(H,26,27)
InChIKeyVNNKXHKPVNCETH-UHFFFAOYSA-N
XLogP5.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid?
The IUPAC name of 2-[1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid (CID 2826071) is 2-[1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid is O=C(CC(Sc1ccccc1C(=O)O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid?
The InChIKey is VNNKXHKPVNCETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2O3S/c23-16-9-5-14(6-10-16)19(25)13-21(15-7-11-17(24)12-8-15)28-20-4-2-1-3-18(20)22(26)27/h1-12,21H,13H2,(H,26,27).
What are the key properties of 2-[1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid?
2-[1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid has a molecular weight of 398.43 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid is sourced from PubChem (CID 2826071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).