3-[2-(trifluoromethylsulfanyl)acetyl]chromen-2-one

C12H7F3O3S — CID 132605693

IUPAC3-[2-(trifluoromethylsulfanyl)acetyl]chromen-2-one
SMILESO=C(CSC(F)(F)F)c1cc2ccccc2oc1=O
InChIInChI=1S/C12H7F3O3S/c13-12(14,15)19-6-9(16)8-5-7-3-1-2-4-10(7)18-11(8)17/h1-5H,6H2
InChIKeyWBDGZIZCXGRWFM-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.23
Rot. Bonds3

About 3-[2-(trifluoromethylsulfanyl)acetyl]chromen-2-one

3-[2-(trifluoromethylsulfanyl)acetyl]chromen-2-one (PubChem CID 132605693) has the molecular formula C12H7F3O3S and a molecular weight of 288.25 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfanyl)acetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfanyl)acetyl]chromen-2-one
PubChem CID132605693
Molecular FormulaC12H7F3O3S
Molecular Weight288.25 g/mol
Exact Mass288.01
IUPAC Name3-[2-(trifluoromethylsulfanyl)acetyl]chromen-2-one
SMILESO=C(CSC(F)(F)F)c1cc2ccccc2oc1=O
InChIInChI=1S/C12H7F3O3S/c13-12(14,15)19-6-9(16)8-5-7-3-1-2-4-10(7)18-11(8)17/h1-5H,6H2
InChIKeyWBDGZIZCXGRWFM-UHFFFAOYSA-N
XLogP3.23
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethylsulfanyl)acetyl]chromen-2-one?
The IUPAC name of 3-[2-(trifluoromethylsulfanyl)acetyl]chromen-2-one (CID 132605693) is 3-[2-(trifluoromethylsulfanyl)acetyl]chromen-2-one.
What is the SMILES notation for 3-[2-(trifluoromethylsulfanyl)acetyl]chromen-2-one?
The canonical SMILES for 3-[2-(trifluoromethylsulfanyl)acetyl]chromen-2-one is O=C(CSC(F)(F)F)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[2-(trifluoromethylsulfanyl)acetyl]chromen-2-one?
The InChIKey is WBDGZIZCXGRWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O3S/c13-12(14,15)19-6-9(16)8-5-7-3-1-2-4-10(7)18-11(8)17/h1-5H,6H2.
What are the key properties of 3-[2-(trifluoromethylsulfanyl)acetyl]chromen-2-one?
3-[2-(trifluoromethylsulfanyl)acetyl]chromen-2-one has a molecular weight of 288.25 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethylsulfanyl)acetyl]chromen-2-one is sourced from PubChem (CID 132605693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).