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

C22H16F2O3S — CID 7214500

IUPAC2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid
SMILESO=C(C[C@@H](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)/t21-/m1/s1
InChIKeyVNNKXHKPVNCETH-OAQYLSRUSA-N
MW398.43 g/mol
LogP5.77
Rot. Bonds7

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

2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid (PubChem CID 7214500) has the molecular formula C22H16F2O3S and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid
PubChem CID7214500
Molecular FormulaC22H16F2O3S
Molecular Weight398.43 g/mol
Exact Mass398.08
IUPAC Name2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid
SMILESO=C(C[C@@H](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)/t21-/m1/s1
InChIKeyVNNKXHKPVNCETH-OAQYLSRUSA-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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Related Compounds

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CID 86096922
2-(4-fluorophenyl)sulfanylbenzoic acid
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(3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one
CID 11982832
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
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2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 43238210
2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 25489399
(2-benzylsulfanylphenyl)-(4-fluorophenyl)methanone
CID 151592012
3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11279957
2-(2-chlorophenyl)sulfanyl-1-(4-fluorophenyl)ethanone
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2-(2-carboxyphenyl)sulfanylpropanedioic acid
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CID 1036551

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid?
The IUPAC name of 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid (CID 7214500) is 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid is O=C(C[C@@H](Sc1ccccc1C(=O)O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid?
The InChIKey is VNNKXHKPVNCETH-OAQYLSRUSA-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)/t21-/m1/s1.
What are the key properties of 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid?
2-[(1R)-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-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid is sourced from PubChem (CID 7214500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).