5-(4-fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid

C11H6FNO5S — CID 63941823

IUPAC5-(4-fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
SMILESO=C(O)c1ccc(Sc2ccc(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H6FNO5S/c12-6-1-3-9(7(5-6)13(16)17)19-10-4-2-8(18-10)11(14)15/h1-5H,(H,14,15)
InChIKeyPPXXNHQXRLVULI-UHFFFAOYSA-N
MW283.24 g/mol
LogP3.18
Rot. Bonds4

About 5-(4-fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid

5-(4-fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid (PubChem CID 63941823) has the molecular formula C11H6FNO5S and a molecular weight of 283.24 g/mol. Its IUPAC name is 5-(4-fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
PubChem CID63941823
Molecular FormulaC11H6FNO5S
Molecular Weight283.24 g/mol
Exact Mass283.00
IUPAC Name5-(4-fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
SMILESO=C(O)c1ccc(Sc2ccc(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C11H6FNO5S/c12-6-1-3-9(7(5-6)13(16)17)19-10-4-2-8(18-10)11(14)15/h1-5H,(H,14,15)
InChIKeyPPXXNHQXRLVULI-UHFFFAOYSA-N
XLogP3.18
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-(4-fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid (CID 63941823) is 5-(4-fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid is O=C(O)c1ccc(Sc2ccc(F)cc2[N+](=O)[O-])o1.
What is the InChIKey of 5-(4-fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The InChIKey is PPXXNHQXRLVULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FNO5S/c12-6-1-3-9(7(5-6)13(16)17)19-10-4-2-8(18-10)11(14)15/h1-5H,(H,14,15).
What are the key properties of 5-(4-fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid?
5-(4-fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid has a molecular weight of 283.24 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-nitrophenyl)sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63941823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).