(2-methyloxan-4-yl) methanesulfonate

C7H14O4S — CID 91988388

IUPAC(2-methyloxan-4-yl) methanesulfonate
SMILESCC1CC(OS(C)(=O)=O)CCO1
InChIInChI=1S/C7H14O4S/c1-6-5-7(3-4-10-6)11-12(2,8)9/h6-7H,3-5H2,1-2H3
InChIKeyMADASEHUCLKZHJ-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.53
Rot. Bonds2

About (2-methyloxan-4-yl) methanesulfonate

(2-methyloxan-4-yl) methanesulfonate (PubChem CID 91988388) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is (2-methyloxan-4-yl) methanesulfonate.

Molecular Properties

Compound Name(2-methyloxan-4-yl) methanesulfonate
PubChem CID91988388
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name(2-methyloxan-4-yl) methanesulfonate
SMILESCC1CC(OS(C)(=O)=O)CCO1
InChIInChI=1S/C7H14O4S/c1-6-5-7(3-4-10-6)11-12(2,8)9/h6-7H,3-5H2,1-2H3
InChIKeyMADASEHUCLKZHJ-UHFFFAOYSA-N
XLogP0.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyloxan-4-yl) methanesulfonate?
The IUPAC name of (2-methyloxan-4-yl) methanesulfonate (CID 91988388) is (2-methyloxan-4-yl) methanesulfonate.
What is the SMILES notation for (2-methyloxan-4-yl) methanesulfonate?
The canonical SMILES for (2-methyloxan-4-yl) methanesulfonate is CC1CC(OS(C)(=O)=O)CCO1.
What is the InChIKey of (2-methyloxan-4-yl) methanesulfonate?
The InChIKey is MADASEHUCLKZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-6-5-7(3-4-10-6)11-12(2,8)9/h6-7H,3-5H2,1-2H3.
What are the key properties of (2-methyloxan-4-yl) methanesulfonate?
(2-methyloxan-4-yl) methanesulfonate has a molecular weight of 194.25 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyloxan-4-yl) methanesulfonate is sourced from PubChem (CID 91988388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).