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

C13H11F5O6S — CID 134259212

IUPAC2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid
SMILESCC(Oc1ccc(S(=O)(=O)C(F)(F)F)c2c1CC(F)(F)C2O)C(=O)O
InChIInChI=1S/C13H11F5O6S/c1-5(11(20)21)24-7-2-3-8(25(22,23)13(16,17)18)9-6(7)4-12(14,15)10(9)19/h2-3,5,10,19H,4H2,1H3,(H,20,21)
InChIKeyKIBBTEPWKCBYPI-UHFFFAOYSA-N
MW390.28 g/mol
LogP2.06
Rot. Bonds4

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

2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid (PubChem CID 134259212) has the molecular formula C13H11F5O6S and a molecular weight of 390.28 g/mol. Its IUPAC name is 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid
PubChem CID134259212
Molecular FormulaC13H11F5O6S
Molecular Weight390.28 g/mol
Exact Mass390.02
IUPAC Name2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid
SMILESCC(Oc1ccc(S(=O)(=O)C(F)(F)F)c2c1CC(F)(F)C2O)C(=O)O
InChIInChI=1S/C13H11F5O6S/c1-5(11(20)21)24-7-2-3-8(25(22,23)13(16,17)18)9-6(7)4-12(14,15)10(9)19/h2-3,5,10,19H,4H2,1H3,(H,20,21)
InChIKeyKIBBTEPWKCBYPI-UHFFFAOYSA-N
XLogP2.06
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid?
The IUPAC name of 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid (CID 134259212) is 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid is CC(Oc1ccc(S(=O)(=O)C(F)(F)F)c2c1CC(F)(F)C2O)C(=O)O.
What is the InChIKey of 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid?
The InChIKey is KIBBTEPWKCBYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5O6S/c1-5(11(20)21)24-7-2-3-8(25(22,23)13(16,17)18)9-6(7)4-12(14,15)10(9)19/h2-3,5,10,19H,4H2,1H3,(H,20,21).
What are the key properties of 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid?
2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid has a molecular weight of 390.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid is sourced from PubChem (CID 134259212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).