2-(4-fluorophenyl)sulfanylbenzoic acid

C13H9FO2S — CID 14418768

IUPAC2-(4-fluorophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1ccc(F)cc1
InChIInChI=1S/C13H9FO2S/c14-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)13(15)16/h1-8H,(H,15,16)
InChIKeyKNNICTKWJOJINT-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.68
Rot. Bonds3

About 2-(4-fluorophenyl)sulfanylbenzoic acid

2-(4-fluorophenyl)sulfanylbenzoic acid (PubChem CID 14418768) has the molecular formula C13H9FO2S and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanylbenzoic acid
PubChem CID14418768
Molecular FormulaC13H9FO2S
Molecular Weight248.28 g/mol
Exact Mass248.03
IUPAC Name2-(4-fluorophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1ccc(F)cc1
InChIInChI=1S/C13H9FO2S/c14-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)13(15)16/h1-8H,(H,15,16)
InChIKeyKNNICTKWJOJINT-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-fluorophenyl)sulfanylphenyl]-phenylmethanone
CID 157369619
2-(4-acetylphenyl)sulfanylbenzoic acid
CID 43627891
2-phenylsulfanylbenzoic acid;2-phenylsulfanylbenzoyl chloride
CID 161226077
2-(1-oxidopyridin-1-ium-4-yl)sulfanylbenzoic acid
CID 139086654
2-(4-bromophenyl)sulfanyl-5-fluorobenzoic acid
CID 63675209
1-(4-fluorophenyl)sulfanylisoquinoline-4-carboxylic acid
CID 106767741
2-(4-pentanoylphenyl)sulfanylbenzoic acid
CID 125468389
2-amino-3-phenylsulfanylbenzoic acid
CID 115547407
N-[2-(4-fluorophenyl)sulfanylphenyl]acetamide
CID 58015270
ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
CID 158492755
4-(4-fluorophenyl)sulfanyl-6-methylpyridine-3-carboxylic acid
CID 81238999
2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 43238210

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-(4-fluorophenyl)sulfanylbenzoic acid (CID 14418768) is 2-(4-fluorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(4-fluorophenyl)sulfanylbenzoic acid is O=C(O)c1ccccc1Sc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanylbenzoic acid?
The InChIKey is KNNICTKWJOJINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FO2S/c14-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)13(15)16/h1-8H,(H,15,16).
What are the key properties of 2-(4-fluorophenyl)sulfanylbenzoic acid?
2-(4-fluorophenyl)sulfanylbenzoic acid has a molecular weight of 248.28 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 14418768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).