[2-(methoxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate

C7H11NO5S — CID 88532299

IUPAC[2-(methoxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCOCc1nc(COS(C)(=O)=O)co1
InChIInChI=1S/C7H11NO5S/c1-11-5-7-8-6(3-12-7)4-13-14(2,9)10/h3H,4-5H2,1-2H3
InChIKeyNXWSRSBGHJHOMG-UHFFFAOYSA-N
MW221.23 g/mol
LogP0.30
Rot. Bonds5

About [2-(methoxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate

[2-(methoxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate (PubChem CID 88532299) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is [2-(methoxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-(methoxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate
PubChem CID88532299
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name[2-(methoxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCOCc1nc(COS(C)(=O)=O)co1
InChIInChI=1S/C7H11NO5S/c1-11-5-7-8-6(3-12-7)4-13-14(2,9)10/h3H,4-5H2,1-2H3
InChIKeyNXWSRSBGHJHOMG-UHFFFAOYSA-N
XLogP0.30
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 50.30
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 [2-(methoxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate?
The IUPAC name of [2-(methoxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate (CID 88532299) is [2-(methoxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [2-(methoxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [2-(methoxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate is COCc1nc(COS(C)(=O)=O)co1.
What is the InChIKey of [2-(methoxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate?
The InChIKey is NXWSRSBGHJHOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5S/c1-11-5-7-8-6(3-12-7)4-13-14(2,9)10/h3H,4-5H2,1-2H3.
What are the key properties of [2-(methoxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate?
[2-(methoxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate has a molecular weight of 221.23 g/mol, XLogP of 0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethyl)-1,3-oxazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 88532299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).