2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid

C14H11FO2S — CID 18072838

IUPAC2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid
SMILESO=C(O)C(Sc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C14H11FO2S/c15-11-6-8-12(9-7-11)18-13(14(16)17)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)
InChIKeyXJOZUMXBUUGLBO-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.74
Rot. Bonds4

About 2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid

2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid (PubChem CID 18072838) has the molecular formula C14H11FO2S and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid
PubChem CID18072838
Molecular FormulaC14H11FO2S
Molecular Weight262.31 g/mol
Exact Mass262.05
IUPAC Name2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid
SMILESO=C(O)C(Sc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C14H11FO2S/c15-11-6-8-12(9-7-11)18-13(14(16)17)10-4-2-1-3-5-10/h1-9,13H,(H,16,17)
InChIKeyXJOZUMXBUUGLBO-UHFFFAOYSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6,8-Bis((phenylmethyl)thio)octanoic acid
CID 24770514
Sulindac Sulfide
CID 5352624
2,2'-Sulfanediylbis(phenylacetic acid)
CID 269264
2-(Benzylsulfanyl)benzoic acid
CID 264182
(Z)-2'-des-methyl sulindac sulfide
CID 44224199
4-(Methylthio)phenylacetic acid
CID 4983912
2-(3''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355
(R)-2-(benzoylthio)-3-phenylpropanoic acid
CID 9943761
2-Desmethylsulindac Sulfide
CID 11688434
2-(4-Fluorophenyl)-2-sulfanylacetic acid
CID 14849575
Acetic acid, (o-(phenylthio)phenyl)-
CID 15211
Benzeneacetic acid, 4-((1-methylethyl)thio)-
CID 198975

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid (CID 18072838) is 2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid is O=C(O)C(Sc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid?
The InChIKey is XJOZUMXBUUGLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO2S/c15-11-6-8-12(9-7-11)18-13(14(16)17)10-4-2-1-3-5-10/h1-9,13H,(H,16,17).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid?
2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid has a molecular weight of 262.31 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 18072838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).