(5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate

C14H10FNO6S — CID 46807919

IUPAC(5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate
SMILESO=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C14H10FNO6S/c15-10-1-3-12(16(17)18)14(8-10)22-23(19,20)11-2-4-13-9(7-11)5-6-21-13/h1-4,7-8H,5-6H2
InChIKeyNTFZASLDIOYWNQ-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.44
Rot. Bonds4

About (5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate

(5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate (PubChem CID 46807919) has the molecular formula C14H10FNO6S and a molecular weight of 339.30 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate
PubChem CID46807919
Molecular FormulaC14H10FNO6S
Molecular Weight339.30 g/mol
Exact Mass339.02
IUPAC Name(5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate
SMILESO=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C14H10FNO6S/c15-10-1-3-12(16(17)18)14(8-10)22-23(19,20)11-2-4-13-9(7-11)5-6-21-13/h1-4,7-8H,5-6H2
InChIKeyNTFZASLDIOYWNQ-UHFFFAOYSA-N
XLogP2.44
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate (CID 46807919) is (5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate is O=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate?
The InChIKey is NTFZASLDIOYWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO6S/c15-10-1-3-12(16(17)18)14(8-10)22-23(19,20)11-2-4-13-9(7-11)5-6-21-13/h1-4,7-8H,5-6H2.
What are the key properties of (5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate?
(5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate has a molecular weight of 339.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 2,3-dihydro-1-benzofuran-5-sulfonate is sourced from PubChem (CID 46807919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).