[7-(4-nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate

C21H12FNO7S — CID 34360538

IUPAC[7-(4-nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate
SMILESO=C(COc1ccccc1F)Oc1cc(-c2ccc([N+](=O)[O-])cc2)c2oc(=O)sc2c1
InChIInChI=1S/C21H12FNO7S/c22-16-3-1-2-4-17(16)28-11-19(24)29-14-9-15(20-18(10-14)31-21(25)30-20)12-5-7-13(8-6-12)23(26)27/h1-10H,11H2
InChIKeyKUYSZHYSEDBRDI-UHFFFAOYSA-N
MW441.39 g/mol
LogP4.55
Rot. Bonds6

About [7-(4-nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate

[7-(4-nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate (PubChem CID 34360538) has the molecular formula C21H12FNO7S and a molecular weight of 441.39 g/mol. Its IUPAC name is [7-(4-nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate.

Molecular Properties

Compound Name[7-(4-nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate
PubChem CID34360538
Molecular FormulaC21H12FNO7S
Molecular Weight441.39 g/mol
Exact Mass441.03
IUPAC Name[7-(4-nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate
SMILESO=C(COc1ccccc1F)Oc1cc(-c2ccc([N+](=O)[O-])cc2)c2oc(=O)sc2c1
InChIInChI=1S/C21H12FNO7S/c22-16-3-1-2-4-17(16)28-11-19(24)29-14-9-15(20-18(10-14)31-21(25)30-20)12-5-7-13(8-6-12)23(26)27/h1-10H,11H2
InChIKeyKUYSZHYSEDBRDI-UHFFFAOYSA-N
XLogP4.55
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(4-nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate?
The IUPAC name of [7-(4-nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate (CID 34360538) is [7-(4-nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate.
What is the SMILES notation for [7-(4-nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate?
The canonical SMILES for [7-(4-nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate is O=C(COc1ccccc1F)Oc1cc(-c2ccc([N+](=O)[O-])cc2)c2oc(=O)sc2c1.
What is the InChIKey of [7-(4-nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate?
The InChIKey is KUYSZHYSEDBRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12FNO7S/c22-16-3-1-2-4-17(16)28-11-19(24)29-14-9-15(20-18(10-14)31-21(25)30-20)12-5-7-13(8-6-12)23(26)27/h1-10H,11H2.
What are the key properties of [7-(4-nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate?
[7-(4-nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate has a molecular weight of 441.39 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-nitrophenyl)-2-oxo-1,3-benzoxathiol-5-yl] 2-(2-fluorophenoxy)acetate is sourced from PubChem (CID 34360538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).