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

C12H8FNO6S — CID 63941820

IUPAC5-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
SMILESCOc1cc(Sc2ccc(C(=O)O)o2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H8FNO6S/c1-19-9-5-10(7(14(17)18)4-6(9)13)21-11-3-2-8(20-11)12(15)16/h2-5H,1H3,(H,15,16)
InChIKeyHOIVPYVQTHYILS-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.18
Rot. Bonds5

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

5-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid (PubChem CID 63941820) has the molecular formula C12H8FNO6S and a molecular weight of 313.26 g/mol. Its IUPAC name is 5-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
PubChem CID63941820
Molecular FormulaC12H8FNO6S
Molecular Weight313.26 g/mol
Exact Mass313.01
IUPAC Name5-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
SMILESCOc1cc(Sc2ccc(C(=O)O)o2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H8FNO6S/c1-19-9-5-10(7(14(17)18)4-6(9)13)21-11-3-2-8(20-11)12(15)16/h2-5H,1H3,(H,15,16)
InChIKeyHOIVPYVQTHYILS-UHFFFAOYSA-N
XLogP3.18
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-5-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid (CID 63941820) is 5-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid is COc1cc(Sc2ccc(C(=O)O)o2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 5-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The InChIKey is HOIVPYVQTHYILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO6S/c1-19-9-5-10(7(14(17)18)4-6(9)13)21-11-3-2-8(20-11)12(15)16/h2-5H,1H3,(H,15,16).
What are the key properties of 5-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid?
5-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid has a molecular weight of 313.26 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63941820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).