2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile

C17H10F3NO4S — CID 161477085

IUPAC2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
SMILESCS(=O)(=O)c1ccc(Oc2ccc(F)cc2C#N)c2c1C(=O)C(F)(F)C2
InChIInChI=1S/C17H10F3NO4S/c1-26(23,24)14-5-4-13(11-7-17(19,20)16(22)15(11)14)25-12-3-2-10(18)6-9(12)8-21/h2-6H,7H2,1H3
InChIKeyWDVYXPFIJKCQAK-UHFFFAOYSA-N
MW381.33 g/mol
LogP3.27
Rot. Bonds3

About 2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile

2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile (PubChem CID 161477085) has the molecular formula C17H10F3NO4S and a molecular weight of 381.33 g/mol. Its IUPAC name is 2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
PubChem CID161477085
Molecular FormulaC17H10F3NO4S
Molecular Weight381.33 g/mol
Exact Mass381.03
IUPAC Name2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
SMILESCS(=O)(=O)c1ccc(Oc2ccc(F)cc2C#N)c2c1C(=O)C(F)(F)C2
InChIInChI=1S/C17H10F3NO4S/c1-26(23,24)14-5-4-13(11-7-17(19,20)16(22)15(11)14)25-12-3-2-10(18)6-9(12)8-21/h2-6H,7H2,1H3
InChIKeyWDVYXPFIJKCQAK-UHFFFAOYSA-N
XLogP3.27
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile?
The IUPAC name of 2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile (CID 161477085) is 2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile is CS(=O)(=O)c1ccc(Oc2ccc(F)cc2C#N)c2c1C(=O)C(F)(F)C2.
What is the InChIKey of 2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile?
The InChIKey is WDVYXPFIJKCQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO4S/c1-26(23,24)14-5-4-13(11-7-17(19,20)16(22)15(11)14)25-12-3-2-10(18)6-9(12)8-21/h2-6H,7H2,1H3.
What are the key properties of 2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile?
2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile has a molecular weight of 381.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 161477085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).