(5-phenoxypyrazin-2-yl)methyl methanesulfonate

C12H12N2O4S — CID 146526329

IUPAC(5-phenoxypyrazin-2-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cnc(Oc2ccccc2)cn1
InChIInChI=1S/C12H12N2O4S/c1-19(15,16)17-9-10-7-14-12(8-13-10)18-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyOIIXJYSIDOSMJJ-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.75
Rot. Bonds5

About (5-phenoxypyrazin-2-yl)methyl methanesulfonate

(5-phenoxypyrazin-2-yl)methyl methanesulfonate (PubChem CID 146526329) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is (5-phenoxypyrazin-2-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(5-phenoxypyrazin-2-yl)methyl methanesulfonate
PubChem CID146526329
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name(5-phenoxypyrazin-2-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cnc(Oc2ccccc2)cn1
InChIInChI=1S/C12H12N2O4S/c1-19(15,16)17-9-10-7-14-12(8-13-10)18-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyOIIXJYSIDOSMJJ-UHFFFAOYSA-N
XLogP1.75
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.75
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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Related Compounds

[5-(4-chlorophenoxy)pyrazin-2-yl]methyl methanesulfonate
CID 146526459
[2-(phenoxymethyl)phenyl]methyl methanesulfonate
CID 126722935
(2-phenyltriazol-4-yl)methyl methanesulfonate
CID 102620900
benzyl methanesulfonate;formaldehyde
CID 175233269
2-(chloromethyl)-5-(3-methylphenoxy)pyrazine
CID 107373703
2-methylsulfonyl-4-phenoxypyrimidine
CID 15405455
ethane;1-(6-phenoxy-3-pyridinyl)ethanone
CID 91184231
(2-benzylphenyl)methyl methanesulfonate
CID 10446159
2-ethyl-5-(4-nitrophenoxy)pyrazine
CID 166924609
[2-(hydroxymethyl)phenyl]methyl methanesulfonate
CID 91507365
2-ethyl-5-phenylmethoxypyrazine
CID 144823706
ethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate
CID 10988996

Frequently Asked Questions

What is the IUPAC name of (5-phenoxypyrazin-2-yl)methyl methanesulfonate?
The IUPAC name of (5-phenoxypyrazin-2-yl)methyl methanesulfonate (CID 146526329) is (5-phenoxypyrazin-2-yl)methyl methanesulfonate.
What is the SMILES notation for (5-phenoxypyrazin-2-yl)methyl methanesulfonate?
The canonical SMILES for (5-phenoxypyrazin-2-yl)methyl methanesulfonate is CS(=O)(=O)OCc1cnc(Oc2ccccc2)cn1.
What is the InChIKey of (5-phenoxypyrazin-2-yl)methyl methanesulfonate?
The InChIKey is OIIXJYSIDOSMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-19(15,16)17-9-10-7-14-12(8-13-10)18-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of (5-phenoxypyrazin-2-yl)methyl methanesulfonate?
(5-phenoxypyrazin-2-yl)methyl methanesulfonate has a molecular weight of 280.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenoxypyrazin-2-yl)methyl methanesulfonate is sourced from PubChem (CID 146526329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).