3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid

C11H6ClFO2S — CID 107957646

IUPAC3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(-c2sccc2Cl)c1
InChIInChI=1S/C11H6ClFO2S/c12-8-3-4-16-10(8)7-5-6(11(14)15)1-2-9(7)13/h1-5H,(H,14,15)
InChIKeyFOELNMIXCXKNLB-UHFFFAOYSA-N
MW256.69 g/mol
LogP3.91
Rot. Bonds2

About 3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid

3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid (PubChem CID 107957646) has the molecular formula C11H6ClFO2S and a molecular weight of 256.69 g/mol. Its IUPAC name is 3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid
PubChem CID107957646
Molecular FormulaC11H6ClFO2S
Molecular Weight256.69 g/mol
Exact Mass255.98
IUPAC Name3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(-c2sccc2Cl)c1
InChIInChI=1S/C11H6ClFO2S/c12-8-3-4-16-10(8)7-5-6(11(14)15)1-2-9(7)13/h1-5H,(H,14,15)
InChIKeyFOELNMIXCXKNLB-UHFFFAOYSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(3-chlorothiophen-2-yl)-4-fluorophenyl]ethanone
CID 107360532
4-fluoro-3-thiophen-2-ylbenzoic acid
CID 52984079
3-(3-bromothiophen-2-yl)-4-chlorobenzoic acid
CID 107989805
4-chloro-3-(2-fluoro-5-methylphenyl)benzoic acid
CID 53225503
4-chloro-3-fluorobenzoic acid
CID 2736536
4-(2,4-dichlorophenyl)-3-fluorobenzoic acid
CID 53211306
4-[(3-chlorothiophene-2-carbonyl)amino]-3-fluorobenzoic acid
CID 80644550
2-(4-chlorophenyl)-6-(3-chlorothiophen-2-yl)benzoic acid
CID 91113657
5-(3-chlorothiophen-2-yl)pyridine-3-carboxylic acid
CID 107360441
4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid
CID 81308229
3-(2,4-difluorophenyl)-4-fluorobenzoic acid
CID 52984009
5,8-difluoro-9,10-dioxoanthracene-2-carboxylic acid
CID 135305382

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid?
The IUPAC name of 3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid (CID 107957646) is 3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(-c2sccc2Cl)c1.
What is the InChIKey of 3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid?
The InChIKey is FOELNMIXCXKNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFO2S/c12-8-3-4-16-10(8)7-5-6(11(14)15)1-2-9(7)13/h1-5H,(H,14,15).
What are the key properties of 3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid?
3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid has a molecular weight of 256.69 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorothiophen-2-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 107957646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).