3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid

C12H5F5O3S — CID 63335962

IUPAC3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H5F5O3S/c13-6-4(7(14)9(16)10(17)8(6)15)3-20-5-1-2-21-11(5)12(18)19/h1-2H,3H2,(H,18,19)
InChIKeySGBYHXQYGROBTP-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.72
Rot. Bonds4

About 3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid

3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid (PubChem CID 63335962) has the molecular formula C12H5F5O3S and a molecular weight of 324.23 g/mol. Its IUPAC name is 3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid
PubChem CID63335962
Molecular FormulaC12H5F5O3S
Molecular Weight324.23 g/mol
Exact Mass323.99
IUPAC Name3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H5F5O3S/c13-6-4(7(14)9(16)10(17)8(6)15)3-20-5-1-2-21-11(5)12(18)19/h1-2H,3H2,(H,18,19)
InChIKeySGBYHXQYGROBTP-UHFFFAOYSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]thiophene-2-carboxylic acid
CID 63338533
3-[(5-fluoro-2-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
CID 63336092
3-[(5-fluoro-2-methylphenyl)methoxy]thiophene-2-carboxylic acid
CID 105369830
3-[(4-fluoro-2-methylphenyl)methoxy]thiophene-2-carboxylic acid
CID 114345680
3-[2-[2-[2-[2-[2-(2-carboxythiophen-3-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thiophene-2-carboxylic acid
CID 132917329
3-(3,3,3-trifluoropropoxy)thiophene-2-carboxylic acid
CID 64553522
3-(3-methylbut-2-enoxy)thiophene-2-carboxylic acid
CID 63338354
3-[(3,4-dimethylphenyl)methoxy]thiophene-2-carboxylic acid
CID 63336500
3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63746936
3-[(5-fluoro-2-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63338489
3-[(2-methyl-1,3-thiazol-4-yl)methoxy]thiophene-2-carboxylic acid
CID 63338532
3-[(6-fluoroquinolin-8-yl)methoxy]thiophene-2-carboxylic acid
CID 63336089

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid (CID 63335962) is 3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid is O=C(O)c1sccc1OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid?
The InChIKey is SGBYHXQYGROBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F5O3S/c13-6-4(7(14)9(16)10(17)8(6)15)3-20-5-1-2-21-11(5)12(18)19/h1-2H,3H2,(H,18,19).
What are the key properties of 3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid?
3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid has a molecular weight of 324.23 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,4,5,6-pentafluorophenyl)methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 63335962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).