[6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl methanesulfonate

C9H12F2N2O4S — CID 86715270

IUPAC[6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl methanesulfonate
SMILESCOc1nnc(C(C)(F)F)cc1COS(C)(=O)=O
InChIInChI=1S/C9H12F2N2O4S/c1-9(10,11)7-4-6(5-17-18(3,14)15)8(16-2)13-12-7/h4H,5H2,1-3H3
InChIKeyOARAPJTVLVEWAR-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.07
Rot. Bonds5

About [6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl methanesulfonate

[6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl methanesulfonate (PubChem CID 86715270) has the molecular formula C9H12F2N2O4S and a molecular weight of 282.27 g/mol. Its IUPAC name is [6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl methanesulfonate
PubChem CID86715270
Molecular FormulaC9H12F2N2O4S
Molecular Weight282.27 g/mol
Exact Mass282.05
IUPAC Name[6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl methanesulfonate
SMILESCOc1nnc(C(C)(F)F)cc1COS(C)(=O)=O
InChIInChI=1S/C9H12F2N2O4S/c1-9(10,11)7-4-6(5-17-18(3,14)15)8(16-2)13-12-7/h4H,5H2,1-3H3
InChIKeyOARAPJTVLVEWAR-UHFFFAOYSA-N
XLogP1.07
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.07
H-Bond Donors ≤ 50
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 [6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl methanesulfonate?
The IUPAC name of [6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl methanesulfonate (CID 86715270) is [6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl methanesulfonate?
The canonical SMILES for [6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl methanesulfonate is COc1nnc(C(C)(F)F)cc1COS(C)(=O)=O.
What is the InChIKey of [6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl methanesulfonate?
The InChIKey is OARAPJTVLVEWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O4S/c1-9(10,11)7-4-6(5-17-18(3,14)15)8(16-2)13-12-7/h4H,5H2,1-3H3.
What are the key properties of [6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl methanesulfonate?
[6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl methanesulfonate has a molecular weight of 282.27 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,1-difluoroethyl)-3-methoxypyridazin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 86715270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).