methyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate

C12H9F3O3S — CID 102436334

IUPACmethyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate
SMILESCOC(=O)C1(SC(F)(F)F)Cc2ccccc2C1=O
InChIInChI=1S/C12H9F3O3S/c1-18-10(17)11(19-12(13,14)15)6-7-4-2-3-5-8(7)9(11)16/h2-5H,6H2,1H3
InChIKeyKMULOKGYBZATIZ-UHFFFAOYSA-N
MW290.26 g/mol
LogP2.59
Rot. Bonds2

About methyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate

methyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate (PubChem CID 102436334) has the molecular formula C12H9F3O3S and a molecular weight of 290.26 g/mol. Its IUPAC name is methyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate
PubChem CID102436334
Molecular FormulaC12H9F3O3S
Molecular Weight290.26 g/mol
Exact Mass290.02
IUPAC Namemethyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate
SMILESCOC(=O)C1(SC(F)(F)F)Cc2ccccc2C1=O
InChIInChI=1S/C12H9F3O3S/c1-18-10(17)11(19-12(13,14)15)6-7-4-2-3-5-8(7)9(11)16/h2-5H,6H2,1H3
InChIKeyKMULOKGYBZATIZ-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate?
The IUPAC name of methyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate (CID 102436334) is methyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate?
The canonical SMILES for methyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate is COC(=O)C1(SC(F)(F)F)Cc2ccccc2C1=O.
What is the InChIKey of methyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate?
The InChIKey is KMULOKGYBZATIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O3S/c1-18-10(17)11(19-12(13,14)15)6-7-4-2-3-5-8(7)9(11)16/h2-5H,6H2,1H3.
What are the key properties of methyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate?
methyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate has a molecular weight of 290.26 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate is sourced from PubChem (CID 102436334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).