methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate

C13H11F5O6S — CID 134259207

IUPACmethyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)C(F)(F)F)c2c1CC(F)(F)C2O
InChIInChI=1S/C13H11F5O6S/c1-23-9(19)5-24-7-2-3-8(25(21,22)13(16,17)18)10-6(7)4-12(14,15)11(10)20/h2-3,11,20H,4-5H2,1H3
InChIKeyXWNKYOAGAMSTQJ-UHFFFAOYSA-N
MW390.28 g/mol
LogP1.76
Rot. Bonds4

About methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate

methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate (PubChem CID 134259207) has the molecular formula C13H11F5O6S and a molecular weight of 390.28 g/mol. Its IUPAC name is methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate
PubChem CID134259207
Molecular FormulaC13H11F5O6S
Molecular Weight390.28 g/mol
Exact Mass390.02
IUPAC Namemethyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)C(F)(F)F)c2c1CC(F)(F)C2O
InChIInChI=1S/C13H11F5O6S/c1-23-9(19)5-24-7-2-3-8(25(21,22)13(16,17)18)10-6(7)4-12(14,15)11(10)20/h2-3,11,20H,4-5H2,1H3
InChIKeyXWNKYOAGAMSTQJ-UHFFFAOYSA-N
XLogP1.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate with MolForge

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Related Compounds

2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid
CID 134259212
(1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134259275
(1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 122532867
(1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 122515496
(1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol
CID 134259326
(1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134259119
4-(2,2-difluoroethoxy)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroindene
CID 122532840
2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 140843343
2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 155627537
3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile
CID 134259145
(1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol
CID 134260325
5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile
CID 134248611

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate?
The IUPAC name of methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate (CID 134259207) is methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate is COC(=O)COc1ccc(S(=O)(=O)C(F)(F)F)c2c1CC(F)(F)C2O.
What is the InChIKey of methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate?
The InChIKey is XWNKYOAGAMSTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5O6S/c1-23-9(19)5-24-7-2-3-8(25(21,22)13(16,17)18)10-6(7)4-12(14,15)11(10)20/h2-3,11,20H,4-5H2,1H3.
What are the key properties of methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate?
methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate has a molecular weight of 390.28 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate is sourced from PubChem (CID 134259207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).