methyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate

C18H21F3O5S — CID 102287999

IUPACmethyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(C(CC(C)C)CS(=O)(=O)C(F)(F)F)Cc2ccccc2C1=O
InChIInChI=1S/C18H21F3O5S/c1-11(2)8-13(10-27(24,25)18(19,20)21)17(16(23)26-3)9-12-6-4-5-7-14(12)15(17)22/h4-7,11,13H,8-10H2,1-3H3
InChIKeyVVEHNQKBPGHTKR-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.18
Rot. Bonds6

About methyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate

methyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate (PubChem CID 102287999) has the molecular formula C18H21F3O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is methyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate
PubChem CID102287999
Molecular FormulaC18H21F3O5S
Molecular Weight406.42 g/mol
Exact Mass406.11
IUPAC Namemethyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate
SMILESCOC(=O)C1(C(CC(C)C)CS(=O)(=O)C(F)(F)F)Cc2ccccc2C1=O
InChIInChI=1S/C18H21F3O5S/c1-11(2)8-13(10-27(24,25)18(19,20)21)17(16(23)26-3)9-12-6-4-5-7-14(12)15(17)22/h4-7,11,13H,8-10H2,1-3H3
InChIKeyVVEHNQKBPGHTKR-UHFFFAOYSA-N
XLogP3.18
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Oxo-2-(trifluoromethyl)indan-2-carboxylic acid methyl ester
CID 10868955
tert-butyl (2S)-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate
CID 176438276
1-Oxo-2-(trifluoromethylthio)-2,3-dihydro-1H-indene-2-carboxylic acid methyl ester
CID 102436334
2-(Difluoromethyl)-1-oxoindan-2-carboxylic acid methyl ester
CID 132933486
methyl 3-oxo-2-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)-1H-indene-2-carboxylate
CID 130318740
tert-butyl (2R)-5-methylsulfanyl-3-oxo-2-(trifluoromethyl)-1H-indene-2-carboxylate
CID 60167228
methyl (2R)-3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate
CID 176438279
ethyl 3-oxo-2-(trifluoromethylsulfanyl)-1H-indene-2-carboxylate
CID 177855289
methyl 2-(difluoromethyl)-5-fluoro-3-oxo-1H-indene-2-carboxylate
CID 140245708
methyl 2-(difluoromethyl)-7-fluoro-3-oxo-1H-indene-2-carboxylate
CID 140245818
2-methylpropyl 2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate
CID 140245829
methyl 2-(difluoromethyl)-6-fluoro-3-oxo-1H-indene-2-carboxylate
CID 140245943

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of methyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate (CID 102287999) is methyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for methyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate is COC(=O)C1(C(CC(C)C)CS(=O)(=O)C(F)(F)F)Cc2ccccc2C1=O.
What is the InChIKey of methyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is VVEHNQKBPGHTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O5S/c1-11(2)8-13(10-27(24,25)18(19,20)21)17(16(23)26-3)9-12-6-4-5-7-14(12)15(17)22/h4-7,11,13H,8-10H2,1-3H3.
What are the key properties of methyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate?
methyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate has a molecular weight of 406.42 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-1-(trifluoromethylsulfonyl)pentan-2-yl]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 102287999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).