(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite

C12H9FO4S — CID 155149543

IUPAC(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite
SMILESCC(=O)c1c(OSF)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C12H9FO4S/c1-6-5-10(15)16-12-8(6)3-4-9(17-18-13)11(12)7(2)14/h3-5H,1-2H3
InChIKeyCUMANHVERCZLBY-UHFFFAOYSA-N
MW268.26 g/mol
LogP3.22
Rot. Bonds3

About (8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite

(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite (PubChem CID 155149543) has the molecular formula C12H9FO4S and a molecular weight of 268.26 g/mol. Its IUPAC name is (8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite.

Molecular Properties

Compound Name(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite
PubChem CID155149543
Molecular FormulaC12H9FO4S
Molecular Weight268.26 g/mol
Exact Mass268.02
IUPAC Name(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite
SMILESCC(=O)c1c(OSF)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C12H9FO4S/c1-6-5-10(15)16-12-8(6)3-4-9(17-18-13)11(12)7(2)14/h3-5H,1-2H3
InChIKeyCUMANHVERCZLBY-UHFFFAOYSA-N
XLogP3.22
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite?
The IUPAC name of (8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite (CID 155149543) is (8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite.
What is the SMILES notation for (8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite?
The canonical SMILES for (8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite is CC(=O)c1c(OSF)ccc2c(C)cc(=O)oc12.
What is the InChIKey of (8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite?
The InChIKey is CUMANHVERCZLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO4S/c1-6-5-10(15)16-12-8(6)3-4-9(17-18-13)11(12)7(2)14/h3-5H,1-2H3.
What are the key properties of (8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite?
(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite has a molecular weight of 268.26 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite is sourced from PubChem (CID 155149543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).