[5-(2,4-difluorophenoxy)pyrazin-2-yl]methyl methanesulfonate

C12H10F2N2O4S — CID 146526326

IUPAC[5-(2,4-difluorophenoxy)pyrazin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cnc(Oc2ccc(F)cc2F)cn1
InChIInChI=1S/C12H10F2N2O4S/c1-21(17,18)19-7-9-5-16-12(6-15-9)20-11-3-2-8(13)4-10(11)14/h2-6H,7H2,1H3
InChIKeyUBZLHYIAVMMWIL-UHFFFAOYSA-N
MW316.29 g/mol
LogP2.02
Rot. Bonds5

About [5-(2,4-difluorophenoxy)pyrazin-2-yl]methyl methanesulfonate

[5-(2,4-difluorophenoxy)pyrazin-2-yl]methyl methanesulfonate (PubChem CID 146526326) has the molecular formula C12H10F2N2O4S and a molecular weight of 316.29 g/mol. Its IUPAC name is [5-(2,4-difluorophenoxy)pyrazin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-(2,4-difluorophenoxy)pyrazin-2-yl]methyl methanesulfonate
PubChem CID146526326
Molecular FormulaC12H10F2N2O4S
Molecular Weight316.29 g/mol
Exact Mass316.03
IUPAC Name[5-(2,4-difluorophenoxy)pyrazin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cnc(Oc2ccc(F)cc2F)cn1
InChIInChI=1S/C12H10F2N2O4S/c1-21(17,18)19-7-9-5-16-12(6-15-9)20-11-3-2-8(13)4-10(11)14/h2-6H,7H2,1H3
InChIKeyUBZLHYIAVMMWIL-UHFFFAOYSA-N
XLogP2.02
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 52.02
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 [5-(2,4-difluorophenoxy)pyrazin-2-yl]methyl methanesulfonate?
The IUPAC name of [5-(2,4-difluorophenoxy)pyrazin-2-yl]methyl methanesulfonate (CID 146526326) is [5-(2,4-difluorophenoxy)pyrazin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [5-(2,4-difluorophenoxy)pyrazin-2-yl]methyl methanesulfonate?
The canonical SMILES for [5-(2,4-difluorophenoxy)pyrazin-2-yl]methyl methanesulfonate is CS(=O)(=O)OCc1cnc(Oc2ccc(F)cc2F)cn1.
What is the InChIKey of [5-(2,4-difluorophenoxy)pyrazin-2-yl]methyl methanesulfonate?
The InChIKey is UBZLHYIAVMMWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O4S/c1-21(17,18)19-7-9-5-16-12(6-15-9)20-11-3-2-8(13)4-10(11)14/h2-6H,7H2,1H3.
What are the key properties of [5-(2,4-difluorophenoxy)pyrazin-2-yl]methyl methanesulfonate?
[5-(2,4-difluorophenoxy)pyrazin-2-yl]methyl methanesulfonate has a molecular weight of 316.29 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-difluorophenoxy)pyrazin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 146526326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).