6-methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one

C12H9F3O4S — CID 22254593

IUPAC6-methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one
SMILESCc1ccc2oc(=O)cc(CS(=O)(=O)C(F)(F)F)c2c1
InChIInChI=1S/C12H9F3O4S/c1-7-2-3-10-9(4-7)8(5-11(16)19-10)6-20(17,18)12(13,14)15/h2-5H,6H2,1H3
InChIKeyOVZCGYYCEKAVIQ-UHFFFAOYSA-N
MW306.26 g/mol
LogP2.54
Rot. Bonds2

About 6-methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one

6-methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one (PubChem CID 22254593) has the molecular formula C12H9F3O4S and a molecular weight of 306.26 g/mol. Its IUPAC name is 6-methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one.

Molecular Properties

Compound Name6-methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one
PubChem CID22254593
Molecular FormulaC12H9F3O4S
Molecular Weight306.26 g/mol
Exact Mass306.02
IUPAC Name6-methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one
SMILESCc1ccc2oc(=O)cc(CS(=O)(=O)C(F)(F)F)c2c1
InChIInChI=1S/C12H9F3O4S/c1-7-2-3-10-9(4-7)8(5-11(16)19-10)6-20(17,18)12(13,14)15/h2-5H,6H2,1H3
InChIKeyOVZCGYYCEKAVIQ-UHFFFAOYSA-N
XLogP2.54
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 52.54
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 6-methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one?
The IUPAC name of 6-methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one (CID 22254593) is 6-methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one.
What is the SMILES notation for 6-methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one?
The canonical SMILES for 6-methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one is Cc1ccc2oc(=O)cc(CS(=O)(=O)C(F)(F)F)c2c1.
What is the InChIKey of 6-methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one?
The InChIKey is OVZCGYYCEKAVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O4S/c1-7-2-3-10-9(4-7)8(5-11(16)19-10)6-20(17,18)12(13,14)15/h2-5H,6H2,1H3.
What are the key properties of 6-methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one?
6-methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one has a molecular weight of 306.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(trifluoromethylsulfonylmethyl)chromen-2-one is sourced from PubChem (CID 22254593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).