5-(4-fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid

C17H10FNO4S — CID 23372826

IUPAC5-(4-fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H10FNO4S/c18-12-5-1-11(2-6-12)16-14(9-15(24-16)17(20)21)10-3-7-13(8-4-10)19(22)23/h1-9H,(H,20,21)
InChIKeyAKDFGHQKRNPUIU-UHFFFAOYSA-N
MW343.34 g/mol
LogP4.83
Rot. Bonds4

About 5-(4-fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid

5-(4-fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid (PubChem CID 23372826) has the molecular formula C17H10FNO4S and a molecular weight of 343.34 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid
PubChem CID23372826
Molecular FormulaC17H10FNO4S
Molecular Weight343.34 g/mol
Exact Mass343.03
IUPAC Name5-(4-fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H10FNO4S/c18-12-5-1-11(2-6-12)16-14(9-15(24-16)17(20)21)10-3-7-13(8-4-10)19(22)23/h1-9H,(H,20,21)
InChIKeyAKDFGHQKRNPUIU-UHFFFAOYSA-N
XLogP4.83
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid (CID 23372826) is 5-(4-fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid is O=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of 5-(4-fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid?
The InChIKey is AKDFGHQKRNPUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FNO4S/c18-12-5-1-11(2-6-12)16-14(9-15(24-16)17(20)21)10-3-7-13(8-4-10)19(22)23/h1-9H,(H,20,21).
What are the key properties of 5-(4-fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid?
5-(4-fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-(4-nitrophenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 23372826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).