3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid

C12H6ClF3O2S — CID 167878132

IUPAC3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(F)(F)F)s2)c(Cl)c1
InChIInChI=1S/C12H6ClF3O2S/c13-8-5-6(11(17)18)1-2-7(8)9-3-4-10(19-9)12(14,15)16/h1-5H,(H,17,18)
InChIKeyZSMZKJNOPJCVTE-UHFFFAOYSA-N
MW306.69 g/mol
LogP4.79
Rot. Bonds2

About 3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid

3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid (PubChem CID 167878132) has the molecular formula C12H6ClF3O2S and a molecular weight of 306.69 g/mol. Its IUPAC name is 3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid
PubChem CID167878132
Molecular FormulaC12H6ClF3O2S
Molecular Weight306.69 g/mol
Exact Mass305.97
IUPAC Name3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(F)(F)F)s2)c(Cl)c1
InChIInChI=1S/C12H6ClF3O2S/c13-8-5-6(11(17)18)1-2-7(8)9-3-4-10(19-9)12(14,15)16/h1-5H,(H,17,18)
InChIKeyZSMZKJNOPJCVTE-UHFFFAOYSA-N
XLogP4.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.69
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-carboxy-2-chlorophenyl)-3-chlorobenzoic acid;dihydrochloride
CID 67933510
3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid
CID 79018068
3-chloro-4-(3,5-dichlorophenyl)benzoic acid
CID 114879100
3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 77004154
4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid
CID 81308229
4-(5-chlorothiophen-2-yl)-3-(difluoromethoxy)benzoic acid
CID 165478667
4-(2,4-dichlorophenyl)-3-fluorobenzoic acid
CID 53211306
3-chloro-4-(3-chloro-2-pyridinyl)benzoic acid
CID 68947647
3-chloro-4-pyridin-2-ylbenzoic acid
CID 68948514
3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid
CID 81308236
3-chloro-4-(2,4-dimethylphenyl)benzoic acid
CID 81307407
4-(2,6-dichlorophenyl)-3-fluorobenzoic acid
CID 119008734

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid?
The IUPAC name of 3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid (CID 167878132) is 3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid?
The canonical SMILES for 3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(C(F)(F)F)s2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid?
The InChIKey is ZSMZKJNOPJCVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3O2S/c13-8-5-6(11(17)18)1-2-7(8)9-3-4-10(19-9)12(14,15)16/h1-5H,(H,17,18).
What are the key properties of 3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid?
3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid has a molecular weight of 306.69 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid is sourced from PubChem (CID 167878132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).