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

C19H23F3O5S — CID 102288001

IUPACmethyl 3-oxo-2-[1-(trifluoromethylsulfonyl)heptan-2-yl]-1H-indene-2-carboxylate
SMILESCCCCCC(CS(=O)(=O)C(F)(F)F)C1(C(=O)OC)Cc2ccccc2C1=O
InChIInChI=1S/C19H23F3O5S/c1-3-4-5-9-14(12-28(25,26)19(20,21)22)18(17(24)27-2)11-13-8-6-7-10-15(13)16(18)23/h6-8,10,14H,3-5,9,11-12H2,1-2H3
InChIKeyIIHYNHYECAOOIQ-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.72
Rot. Bonds8

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

methyl 3-oxo-2-[1-(trifluoromethylsulfonyl)heptan-2-yl]-1H-indene-2-carboxylate (PubChem CID 102288001) has the molecular formula C19H23F3O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is methyl 3-oxo-2-[1-(trifluoromethylsulfonyl)heptan-2-yl]-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-[1-(trifluoromethylsulfonyl)heptan-2-yl]-1H-indene-2-carboxylate
PubChem CID102288001
Molecular FormulaC19H23F3O5S
Molecular Weight420.45 g/mol
Exact Mass420.12
IUPAC Namemethyl 3-oxo-2-[1-(trifluoromethylsulfonyl)heptan-2-yl]-1H-indene-2-carboxylate
SMILESCCCCCC(CS(=O)(=O)C(F)(F)F)C1(C(=O)OC)Cc2ccccc2C1=O
InChIInChI=1S/C19H23F3O5S/c1-3-4-5-9-14(12-28(25,26)19(20,21)22)18(17(24)27-2)11-13-8-6-7-10-15(13)16(18)23/h6-8,10,14H,3-5,9,11-12H2,1-2H3
InChIKeyIIHYNHYECAOOIQ-UHFFFAOYSA-N
XLogP3.72
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-oxo-2-[1-(trifluoromethylsulfonyl)heptan-2-yl]-1H-indene-2-carboxylate?
The IUPAC name of methyl 3-oxo-2-[1-(trifluoromethylsulfonyl)heptan-2-yl]-1H-indene-2-carboxylate (CID 102288001) is methyl 3-oxo-2-[1-(trifluoromethylsulfonyl)heptan-2-yl]-1H-indene-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-[1-(trifluoromethylsulfonyl)heptan-2-yl]-1H-indene-2-carboxylate?
The canonical SMILES for methyl 3-oxo-2-[1-(trifluoromethylsulfonyl)heptan-2-yl]-1H-indene-2-carboxylate is CCCCCC(CS(=O)(=O)C(F)(F)F)C1(C(=O)OC)Cc2ccccc2C1=O.
What is the InChIKey of methyl 3-oxo-2-[1-(trifluoromethylsulfonyl)heptan-2-yl]-1H-indene-2-carboxylate?
The InChIKey is IIHYNHYECAOOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O5S/c1-3-4-5-9-14(12-28(25,26)19(20,21)22)18(17(24)27-2)11-13-8-6-7-10-15(13)16(18)23/h6-8,10,14H,3-5,9,11-12H2,1-2H3.
What are the key properties of methyl 3-oxo-2-[1-(trifluoromethylsulfonyl)heptan-2-yl]-1H-indene-2-carboxylate?
methyl 3-oxo-2-[1-(trifluoromethylsulfonyl)heptan-2-yl]-1H-indene-2-carboxylate has a molecular weight of 420.45 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-[1-(trifluoromethylsulfonyl)heptan-2-yl]-1H-indene-2-carboxylate is sourced from PubChem (CID 102288001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).