4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one

C15H10ClF2NO4S — CID 122506222

IUPAC4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one
SMILESCS(=O)(=O)c1ccc(Oc2cncc(Cl)c2)c2c1C(=O)C(F)(F)C2
InChIInChI=1S/C15H10ClF2NO4S/c1-24(21,22)12-3-2-11(23-9-4-8(16)6-19-7-9)10-5-15(17,18)14(20)13(10)12/h2-4,6-7H,5H2,1H3
InChIKeyDEFMCUBCJMPLHK-UHFFFAOYSA-N
MW373.76 g/mol
LogP3.30
Rot. Bonds3

About 4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one

4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one (PubChem CID 122506222) has the molecular formula C15H10ClF2NO4S and a molecular weight of 373.76 g/mol. Its IUPAC name is 4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one.

Molecular Properties

Compound Name4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one
PubChem CID122506222
Molecular FormulaC15H10ClF2NO4S
Molecular Weight373.76 g/mol
Exact Mass373.00
IUPAC Name4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one
SMILESCS(=O)(=O)c1ccc(Oc2cncc(Cl)c2)c2c1C(=O)C(F)(F)C2
InChIInChI=1S/C15H10ClF2NO4S/c1-24(21,22)12-3-2-11(23-9-4-8(16)6-19-7-9)10-5-15(17,18)14(20)13(10)12/h2-4,6-7H,5H2,1H3
InChIKeyDEFMCUBCJMPLHK-UHFFFAOYSA-N
XLogP3.30
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one?
The IUPAC name of 4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one (CID 122506222) is 4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one.
What is the SMILES notation for 4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one?
The canonical SMILES for 4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one is CS(=O)(=O)c1ccc(Oc2cncc(Cl)c2)c2c1C(=O)C(F)(F)C2.
What is the InChIKey of 4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one?
The InChIKey is DEFMCUBCJMPLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2NO4S/c1-24(21,22)12-3-2-11(23-9-4-8(16)6-19-7-9)10-5-15(17,18)14(20)13(10)12/h2-4,6-7H,5H2,1H3.
What are the key properties of 4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one?
4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one has a molecular weight of 373.76 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-3H-inden-1-one is sourced from PubChem (CID 122506222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).