2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid

C14H11FO2S — CID 53226428

IUPAC2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid
SMILESCSc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C14H11FO2S/c1-18-11-5-2-9(3-6-11)10-4-7-12(14(16)17)13(15)8-10/h2-8H,1H3,(H,16,17)
InChIKeyQHLAMQHFOKXKMB-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.91
Rot. Bonds3

About 2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid

2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid (PubChem CID 53226428) has the molecular formula C14H11FO2S and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid
PubChem CID53226428
Molecular FormulaC14H11FO2S
Molecular Weight262.31 g/mol
Exact Mass262.05
IUPAC Name2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid
SMILESCSc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIInChI=1S/C14H11FO2S/c1-18-11-5-2-9(3-6-11)10-4-7-12(14(16)17)13(15)8-10/h2-8H,1H3,(H,16,17)
InChIKeyQHLAMQHFOKXKMB-UHFFFAOYSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,5-difluorophenyl)-2-fluorobenzoic acid
CID 53211091
4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid
CID 11221543
4-[4-(dimethylcarbamoyl)phenyl]-2-fluorobenzoic acid
CID 53227808
2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
CID 106698429
2-(2-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid
CID 117305144
2-fluoro-4-(2-fluoro-5-methylphenyl)benzoic acid
CID 53211098
4-(3-carboxy-5-hydroxyphenyl)-2-fluorobenzoic acid
CID 53227368
5-(4-carboxy-3-fluorophenyl)pyridine-2-carboxylic acid
CID 53223825
2-[[2-fluoro-4-(4-methylsulfanylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084761
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
4-(2,5-dimethylphenyl)-2-fluorobenzoic acid
CID 53211178
4-(2-acetylphenyl)-2-fluorobenzoic acid
CID 70699728

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid?
The IUPAC name of 2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid (CID 53226428) is 2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid is CSc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid?
The InChIKey is QHLAMQHFOKXKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO2S/c1-18-11-5-2-9(3-6-11)10-4-7-12(14(16)17)13(15)8-10/h2-8H,1H3,(H,16,17).
What are the key properties of 2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid?
2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid is sourced from PubChem (CID 53226428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).