5-(2,3-difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid

C11H5F2NO5S — CID 63942011

IUPAC5-(2,3-difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid
SMILESO=C(O)c1ccc(Sc2c([N+](=O)[O-])ccc(F)c2F)o1
InChIInChI=1S/C11H5F2NO5S/c12-5-1-2-6(14(17)18)10(9(5)13)20-8-4-3-7(19-8)11(15)16/h1-4H,(H,15,16)
InChIKeyUHWTZJOMLHUPED-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.32
Rot. Bonds4

About 5-(2,3-difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid

5-(2,3-difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid (PubChem CID 63942011) has the molecular formula C11H5F2NO5S and a molecular weight of 301.23 g/mol. Its IUPAC name is 5-(2,3-difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid
PubChem CID63942011
Molecular FormulaC11H5F2NO5S
Molecular Weight301.23 g/mol
Exact Mass300.99
IUPAC Name5-(2,3-difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid
SMILESO=C(O)c1ccc(Sc2c([N+](=O)[O-])ccc(F)c2F)o1
InChIInChI=1S/C11H5F2NO5S/c12-5-1-2-6(14(17)18)10(9(5)13)20-8-4-3-7(19-8)11(15)16/h1-4H,(H,15,16)
InChIKeyUHWTZJOMLHUPED-UHFFFAOYSA-N
XLogP3.32
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.32
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-(2,3-difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-(2,3-difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid (CID 63942011) is 5-(2,3-difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(2,3-difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-(2,3-difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid is O=C(O)c1ccc(Sc2c([N+](=O)[O-])ccc(F)c2F)o1.
What is the InChIKey of 5-(2,3-difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The InChIKey is UHWTZJOMLHUPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F2NO5S/c12-5-1-2-6(14(17)18)10(9(5)13)20-8-4-3-7(19-8)11(15)16/h1-4H,(H,15,16).
What are the key properties of 5-(2,3-difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid?
5-(2,3-difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid has a molecular weight of 301.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-6-nitrophenyl)sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63942011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).