5-amino-2-fluoro-4-thiophen-2-ylsulfanylbenzoic acid

C11H8FNO2S2 — CID 113394300

IUPAC5-amino-2-fluoro-4-thiophen-2-ylsulfanylbenzoic acid
SMILESNc1cc(C(=O)O)c(F)cc1Sc1cccs1
InChIInChI=1S/C11H8FNO2S2/c12-7-5-9(17-10-2-1-3-16-10)8(13)4-6(7)11(14)15/h1-5H,13H2,(H,14,15)
InChIKeyIFBUTRGHUDGSPA-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.32
Rot. Bonds3

About 5-amino-2-fluoro-4-thiophen-2-ylsulfanylbenzoic acid

5-amino-2-fluoro-4-thiophen-2-ylsulfanylbenzoic acid (PubChem CID 113394300) has the molecular formula C11H8FNO2S2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-thiophen-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-4-thiophen-2-ylsulfanylbenzoic acid
PubChem CID113394300
Molecular FormulaC11H8FNO2S2
Molecular Weight269.32 g/mol
Exact Mass269.00
IUPAC Name5-amino-2-fluoro-4-thiophen-2-ylsulfanylbenzoic acid
SMILESNc1cc(C(=O)O)c(F)cc1Sc1cccs1
InChIInChI=1S/C11H8FNO2S2/c12-7-5-9(17-10-2-1-3-16-10)8(13)4-6(7)11(14)15/h1-5H,13H2,(H,14,15)
InChIKeyIFBUTRGHUDGSPA-UHFFFAOYSA-N
XLogP3.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-thiophen-2-ylsulfanylbenzoic acid?
The IUPAC name of 5-amino-2-fluoro-4-thiophen-2-ylsulfanylbenzoic acid (CID 113394300) is 5-amino-2-fluoro-4-thiophen-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-4-thiophen-2-ylsulfanylbenzoic acid?
The canonical SMILES for 5-amino-2-fluoro-4-thiophen-2-ylsulfanylbenzoic acid is Nc1cc(C(=O)O)c(F)cc1Sc1cccs1.
What is the InChIKey of 5-amino-2-fluoro-4-thiophen-2-ylsulfanylbenzoic acid?
The InChIKey is IFBUTRGHUDGSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO2S2/c12-7-5-9(17-10-2-1-3-16-10)8(13)4-6(7)11(14)15/h1-5H,13H2,(H,14,15).
What are the key properties of 5-amino-2-fluoro-4-thiophen-2-ylsulfanylbenzoic acid?
5-amino-2-fluoro-4-thiophen-2-ylsulfanylbenzoic acid has a molecular weight of 269.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-thiophen-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 113394300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).