5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid

C13H9F3O3S — CID 172650133

IUPAC5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid
SMILESCc1csc(-c2ccc(OC(F)(F)F)c(C(=O)O)c2)c1
InChIInChI=1S/C13H9F3O3S/c1-7-4-11(20-6-7)8-2-3-10(19-13(14,15)16)9(5-8)12(17)18/h2-6H,1H3,(H,17,18)
InChIKeyZYUIQGPQWCHAQN-UHFFFAOYSA-N
MW302.27 g/mol
LogP4.32
Rot. Bonds3

About 5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid

5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid (PubChem CID 172650133) has the molecular formula C13H9F3O3S and a molecular weight of 302.27 g/mol. Its IUPAC name is 5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid
PubChem CID172650133
Molecular FormulaC13H9F3O3S
Molecular Weight302.27 g/mol
Exact Mass302.02
IUPAC Name5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid
SMILESCc1csc(-c2ccc(OC(F)(F)F)c(C(=O)O)c2)c1
InChIInChI=1S/C13H9F3O3S/c1-7-4-11(20-6-7)8-2-3-10(19-13(14,15)16)9(5-8)12(17)18/h2-6H,1H3,(H,17,18)
InChIKeyZYUIQGPQWCHAQN-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-(4-methylthiophen-2-yl)benzoic acid
CID 53445563
2-methyl-4-(4-methylthiophen-2-yl)benzoic acid
CID 172650087
[4-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)phenyl]methanol
CID 172650096
2-chloro-4-(4-methylthiophen-2-yl)benzoic acid
CID 53445529
5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid
CID 170909659
2-methoxy-5-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 134628353
5-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzoic acid
CID 118831979
2-methoxy-5-(4-methylthiophen-2-yl)benzaldehyde
CID 172650125
[2-methoxy-5-(4-methylthiophen-2-yl)phenyl]methanol
CID 172650126
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
2-methyl-3-(4-methylthiophen-2-yl)benzoic acid
CID 53445619
methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate
CID 172650963

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid?
The IUPAC name of 5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid (CID 172650133) is 5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid is Cc1csc(-c2ccc(OC(F)(F)F)c(C(=O)O)c2)c1.
What is the InChIKey of 5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid?
The InChIKey is ZYUIQGPQWCHAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O3S/c1-7-4-11(20-6-7)8-2-3-10(19-13(14,15)16)9(5-8)12(17)18/h2-6H,1H3,(H,17,18).
What are the key properties of 5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid?
5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid has a molecular weight of 302.27 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 172650133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).