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

C12H11ClN2O4S — CID 146526459

IUPAC[5-(4-chlorophenoxy)pyrazin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cnc(Oc2ccc(Cl)cc2)cn1
InChIInChI=1S/C12H11ClN2O4S/c1-20(16,17)18-8-10-6-15-12(7-14-10)19-11-4-2-9(13)3-5-11/h2-7H,8H2,1H3
InChIKeyNEBZNAYHEOJACN-UHFFFAOYSA-N
MW314.75 g/mol
LogP2.40
Rot. Bonds5

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

[5-(4-chlorophenoxy)pyrazin-2-yl]methyl methanesulfonate (PubChem CID 146526459) has the molecular formula C12H11ClN2O4S and a molecular weight of 314.75 g/mol. Its IUPAC name is [5-(4-chlorophenoxy)pyrazin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-(4-chlorophenoxy)pyrazin-2-yl]methyl methanesulfonate
PubChem CID146526459
Molecular FormulaC12H11ClN2O4S
Molecular Weight314.75 g/mol
Exact Mass314.01
IUPAC Name[5-(4-chlorophenoxy)pyrazin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cnc(Oc2ccc(Cl)cc2)cn1
InChIInChI=1S/C12H11ClN2O4S/c1-20(16,17)18-8-10-6-15-12(7-14-10)19-11-4-2-9(13)3-5-11/h2-7H,8H2,1H3
InChIKeyNEBZNAYHEOJACN-UHFFFAOYSA-N
XLogP2.40
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 52.40
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-(4-chlorophenoxy)pyrazin-2-yl]methyl methanesulfonate?
The IUPAC name of [5-(4-chlorophenoxy)pyrazin-2-yl]methyl methanesulfonate (CID 146526459) is [5-(4-chlorophenoxy)pyrazin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [5-(4-chlorophenoxy)pyrazin-2-yl]methyl methanesulfonate?
The canonical SMILES for [5-(4-chlorophenoxy)pyrazin-2-yl]methyl methanesulfonate is CS(=O)(=O)OCc1cnc(Oc2ccc(Cl)cc2)cn1.
What is the InChIKey of [5-(4-chlorophenoxy)pyrazin-2-yl]methyl methanesulfonate?
The InChIKey is NEBZNAYHEOJACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4S/c1-20(16,17)18-8-10-6-15-12(7-14-10)19-11-4-2-9(13)3-5-11/h2-7H,8H2,1H3.
What are the key properties of [5-(4-chlorophenoxy)pyrazin-2-yl]methyl methanesulfonate?
[5-(4-chlorophenoxy)pyrazin-2-yl]methyl methanesulfonate has a molecular weight of 314.75 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenoxy)pyrazin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 146526459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).