2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite

C19H16BrFO4S — CID 145102741

IUPAC2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite
SMILESCCOc1ccc(-c2cc3cc(OCCSF)cc(Br)c3oc2=O)cc1
InChIInChI=1S/C19H16BrFO4S/c1-2-23-14-5-3-12(4-6-14)16-10-13-9-15(24-7-8-26-21)11-17(20)18(13)25-19(16)22/h3-6,9-11H,2,7-8H2,1H3
InChIKeyAIGBHUCXNRYSTD-UHFFFAOYSA-N
MW439.30 g/mol
LogP5.62
Rot. Bonds7

About 2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite

2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite (PubChem CID 145102741) has the molecular formula C19H16BrFO4S and a molecular weight of 439.30 g/mol. Its IUPAC name is 2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite.

Molecular Properties

Compound Name2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite
PubChem CID145102741
Molecular FormulaC19H16BrFO4S
Molecular Weight439.30 g/mol
Exact Mass437.99
IUPAC Name2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite
SMILESCCOc1ccc(-c2cc3cc(OCCSF)cc(Br)c3oc2=O)cc1
InChIInChI=1S/C19H16BrFO4S/c1-2-23-14-5-3-12(4-6-14)16-10-13-9-15(24-7-8-26-21)11-17(20)18(13)25-19(16)22/h3-6,9-11H,2,7-8H2,1H3
InChIKeyAIGBHUCXNRYSTD-UHFFFAOYSA-N
XLogP5.62
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.30
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite?
The IUPAC name of 2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite (CID 145102741) is 2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite.
What is the SMILES notation for 2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite?
The canonical SMILES for 2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite is CCOc1ccc(-c2cc3cc(OCCSF)cc(Br)c3oc2=O)cc1.
What is the InChIKey of 2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite?
The InChIKey is AIGBHUCXNRYSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFO4S/c1-2-23-14-5-3-12(4-6-14)16-10-13-9-15(24-7-8-26-21)11-17(20)18(13)25-19(16)22/h3-6,9-11H,2,7-8H2,1H3.
What are the key properties of 2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite?
2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite has a molecular weight of 439.30 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite is sourced from PubChem (CID 145102741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).