2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid

C12H9FO2S — CID 53445563

IUPAC2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid
SMILESCc1csc(-c2ccc(C(=O)O)c(F)c2)c1
InChIInChI=1S/C12H9FO2S/c1-7-4-11(16-6-7)8-2-3-9(12(14)15)10(13)5-8/h2-6H,1H3,(H,14,15)
InChIKeyOZZSWRYSZHNNSW-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.56
Rot. Bonds2

About 2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid

2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid (PubChem CID 53445563) has the molecular formula C12H9FO2S and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid
PubChem CID53445563
Molecular FormulaC12H9FO2S
Molecular Weight236.27 g/mol
Exact Mass236.03
IUPAC Name2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid
SMILESCc1csc(-c2ccc(C(=O)O)c(F)c2)c1
InChIInChI=1S/C12H9FO2S/c1-7-4-11(16-6-7)8-2-3-9(12(14)15)10(13)5-8/h2-6H,1H3,(H,14,15)
InChIKeyOZZSWRYSZHNNSW-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-(4-methylthiophen-2-yl)benzoic acid
CID 172650087
2-chloro-4-(4-methylthiophen-2-yl)benzoic acid
CID 53445529
4-(4-ethylthiophen-2-yl)-2-fluorobenzoic acid
CID 53445707
5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid
CID 172650133
2-fluoro-4-(2-fluoro-5-methylphenyl)benzoic acid
CID 53211098
4-(2,5-dimethylphenyl)-2-fluorobenzoic acid
CID 53211178
4-(3,5-difluorophenyl)-2-fluorobenzoic acid
CID 53211091
2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid
CID 53226428
2-methyl-3-(4-methylthiophen-2-yl)benzoic acid
CID 53445619
2-fluoro-4-(5-fluoro-2-methylphenyl)benzoic acid
CID 53211117
2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755421
2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 106699049

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid?
The IUPAC name of 2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid (CID 53445563) is 2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid is Cc1csc(-c2ccc(C(=O)O)c(F)c2)c1.
What is the InChIKey of 2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid?
The InChIKey is OZZSWRYSZHNNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO2S/c1-7-4-11(16-6-7)8-2-3-9(12(14)15)10(13)5-8/h2-6H,1H3,(H,14,15).
What are the key properties of 2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid?
2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid is sourced from PubChem (CID 53445563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).