[3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate

C15H16ClF3N2O5S — CID 137377986

IUPAC[3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate
SMILESCC1CC(=O)NN=C1c1ccc(OCC(F)(F)COS(C)(=O)=O)c(Cl)c1F
InChIInChI=1S/C15H16ClF3N2O5S/c1-8-5-11(22)20-21-14(8)9-3-4-10(12(16)13(9)17)25-6-15(18,19)7-26-27(2,23)24/h3-4,8H,5-7H2,1-2H3,(H,20,22)
InChIKeySSNMNFWRDOMTPV-UHFFFAOYSA-N
MW428.82 g/mol
LogP2.33
Rot. Bonds7

About [3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate

[3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate (PubChem CID 137377986) has the molecular formula C15H16ClF3N2O5S and a molecular weight of 428.82 g/mol. Its IUPAC name is [3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate.

Molecular Properties

Compound Name[3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate
PubChem CID137377986
Molecular FormulaC15H16ClF3N2O5S
Molecular Weight428.82 g/mol
Exact Mass428.04
IUPAC Name[3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate
SMILESCC1CC(=O)NN=C1c1ccc(OCC(F)(F)COS(C)(=O)=O)c(Cl)c1F
InChIInChI=1S/C15H16ClF3N2O5S/c1-8-5-11(22)20-21-14(8)9-3-4-10(12(16)13(9)17)25-6-15(18,19)7-26-27(2,23)24/h3-4,8H,5-7H2,1-2H3,(H,20,22)
InChIKeySSNMNFWRDOMTPV-UHFFFAOYSA-N
XLogP2.33
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.82
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate?
The IUPAC name of [3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate (CID 137377986) is [3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate.
What is the SMILES notation for [3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate?
The canonical SMILES for [3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate is CC1CC(=O)NN=C1c1ccc(OCC(F)(F)COS(C)(=O)=O)c(Cl)c1F.
What is the InChIKey of [3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate?
The InChIKey is SSNMNFWRDOMTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O5S/c1-8-5-11(22)20-21-14(8)9-3-4-10(12(16)13(9)17)25-6-15(18,19)7-26-27(2,23)24/h3-4,8H,5-7H2,1-2H3,(H,20,22).
What are the key properties of [3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate?
[3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate has a molecular weight of 428.82 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-3-fluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-2,2-difluoropropyl] methanesulfonate is sourced from PubChem (CID 137377986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).