3-[[3-(difluoromethyl)phenyl]methylsulfonyl]-1H-pyridazin-6-one

C12H10F2N2O3S — CID 22721973

IUPAC3-[[3-(difluoromethyl)phenyl]methylsulfonyl]-1H-pyridazin-6-one
SMILESO=c1ccc(S(=O)(=O)Cc2cccc(C(F)F)c2)n[nH]1
InChIInChI=1S/C12H10F2N2O3S/c13-12(14)9-3-1-2-8(6-9)7-20(18,19)11-5-4-10(17)15-16-11/h1-6,12H,7H2,(H,15,17)
InChIKeyIRNIZLBPKGYXGA-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.68
Rot. Bonds4

About 3-[[3-(difluoromethyl)phenyl]methylsulfonyl]-1H-pyridazin-6-one

3-[[3-(difluoromethyl)phenyl]methylsulfonyl]-1H-pyridazin-6-one (PubChem CID 22721973) has the molecular formula C12H10F2N2O3S and a molecular weight of 300.29 g/mol. Its IUPAC name is 3-[[3-(difluoromethyl)phenyl]methylsulfonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[3-(difluoromethyl)phenyl]methylsulfonyl]-1H-pyridazin-6-one
PubChem CID22721973
Molecular FormulaC12H10F2N2O3S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name3-[[3-(difluoromethyl)phenyl]methylsulfonyl]-1H-pyridazin-6-one
SMILESO=c1ccc(S(=O)(=O)Cc2cccc(C(F)F)c2)n[nH]1
InChIInChI=1S/C12H10F2N2O3S/c13-12(14)9-3-1-2-8(6-9)7-20(18,19)11-5-4-10(17)15-16-11/h1-6,12H,7H2,(H,15,17)
InChIKeyIRNIZLBPKGYXGA-UHFFFAOYSA-N
XLogP1.68
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-Trifluoromethyl-benzenesulfonyl)-2H-pyridazin-3-one
CID 9814948
Benzyl-Substituted Sulfonylpyridazinone, 15i
CID 9836039
Phenyl-Substituted Sulfonylpyridazinone, 8v
CID 9836072
Benzyl-Substituted Sulfonylpyridazinone, 15d
CID 9901538
Benzyl-Substituted Sulfonylpyridazinone, 15k
CID 9902298
Benzyl-Substituted Sulfonylpyridazinone, 15h
CID 9902829
Benzyl-Substituted Sulfonylpyridazinone, 15b
CID 9965222
Benzyl-Substituted Sulfonylpyridazinone, 15c
CID 9966745
Benzyl-Substituted Sulfonylpyridazinone, 15g
CID 11536536
Benzyl-Substituted Sulfonylpyridazinone, 15j
CID 11716421
E2RC5V5Tta
CID 23647383
6-tosylpyridazin-3(2H)-one
CID 22424988

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(difluoromethyl)phenyl]methylsulfonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[[3-(difluoromethyl)phenyl]methylsulfonyl]-1H-pyridazin-6-one (CID 22721973) is 3-[[3-(difluoromethyl)phenyl]methylsulfonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[3-(difluoromethyl)phenyl]methylsulfonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[[3-(difluoromethyl)phenyl]methylsulfonyl]-1H-pyridazin-6-one is O=c1ccc(S(=O)(=O)Cc2cccc(C(F)F)c2)n[nH]1.
What is the InChIKey of 3-[[3-(difluoromethyl)phenyl]methylsulfonyl]-1H-pyridazin-6-one?
The InChIKey is IRNIZLBPKGYXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3S/c13-12(14)9-3-1-2-8(6-9)7-20(18,19)11-5-4-10(17)15-16-11/h1-6,12H,7H2,(H,15,17).
What are the key properties of 3-[[3-(difluoromethyl)phenyl]methylsulfonyl]-1H-pyridazin-6-one?
3-[[3-(difluoromethyl)phenyl]methylsulfonyl]-1H-pyridazin-6-one has a molecular weight of 300.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(difluoromethyl)phenyl]methylsulfonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 22721973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).