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

C9H13NO6S — CID 87167235

IUPAC[2-(2-methyl-1,3-dioxolan-2-yl)-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCC1(c2nc(COS(C)(=O)=O)co2)OCCO1
InChIInChI=1S/C9H13NO6S/c1-9(14-3-4-15-9)8-10-7(5-13-8)6-16-17(2,11)12/h5H,3-4,6H2,1-2H3
InChIKeyLCGXYONQXBFEDW-UHFFFAOYSA-N
MW263.27 g/mol
LogP0.37
Rot. Bonds4

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

[2-(2-methyl-1,3-dioxolan-2-yl)-1,3-oxazol-4-yl]methyl methanesulfonate (PubChem CID 87167235) has the molecular formula C9H13NO6S and a molecular weight of 263.27 g/mol. Its IUPAC name is [2-(2-methyl-1,3-dioxolan-2-yl)-1,3-oxazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-(2-methyl-1,3-dioxolan-2-yl)-1,3-oxazol-4-yl]methyl methanesulfonate
PubChem CID87167235
Molecular FormulaC9H13NO6S
Molecular Weight263.27 g/mol
Exact Mass263.05
IUPAC Name[2-(2-methyl-1,3-dioxolan-2-yl)-1,3-oxazol-4-yl]methyl methanesulfonate
SMILESCC1(c2nc(COS(C)(=O)=O)co2)OCCO1
InChIInChI=1S/C9H13NO6S/c1-9(14-3-4-15-9)8-10-7(5-13-8)6-16-17(2,11)12/h5H,3-4,6H2,1-2H3
InChIKeyLCGXYONQXBFEDW-UHFFFAOYSA-N
XLogP0.37
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-methyl-1,3-dioxolan-2-yl)-1,3-oxazol-4-yl]methyl methanesulfonate?
The IUPAC name of [2-(2-methyl-1,3-dioxolan-2-yl)-1,3-oxazol-4-yl]methyl methanesulfonate (CID 87167235) is [2-(2-methyl-1,3-dioxolan-2-yl)-1,3-oxazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [2-(2-methyl-1,3-dioxolan-2-yl)-1,3-oxazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [2-(2-methyl-1,3-dioxolan-2-yl)-1,3-oxazol-4-yl]methyl methanesulfonate is CC1(c2nc(COS(C)(=O)=O)co2)OCCO1.
What is the InChIKey of [2-(2-methyl-1,3-dioxolan-2-yl)-1,3-oxazol-4-yl]methyl methanesulfonate?
The InChIKey is LCGXYONQXBFEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO6S/c1-9(14-3-4-15-9)8-10-7(5-13-8)6-16-17(2,11)12/h5H,3-4,6H2,1-2H3.
What are the key properties of [2-(2-methyl-1,3-dioxolan-2-yl)-1,3-oxazol-4-yl]methyl methanesulfonate?
[2-(2-methyl-1,3-dioxolan-2-yl)-1,3-oxazol-4-yl]methyl methanesulfonate has a molecular weight of 263.27 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1,3-dioxolan-2-yl)-1,3-oxazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 87167235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).