1-(oxolan-3-yl)ethyl methanesulfonate

C7H14O4S — CID 102621036

IUPAC1-(oxolan-3-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C1CCOC1
InChIInChI=1S/C7H14O4S/c1-6(11-12(2,8)9)7-3-4-10-5-7/h6-7H,3-5H2,1-2H3
InChIKeyOEPVRURZVAUGDQ-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.39
Rot. Bonds3

About 1-(oxolan-3-yl)ethyl methanesulfonate

1-(oxolan-3-yl)ethyl methanesulfonate (PubChem CID 102621036) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 1-(oxolan-3-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(oxolan-3-yl)ethyl methanesulfonate
PubChem CID102621036
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name1-(oxolan-3-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C1CCOC1
InChIInChI=1S/C7H14O4S/c1-6(11-12(2,8)9)7-3-4-10-5-7/h6-7H,3-5H2,1-2H3
InChIKeyOEPVRURZVAUGDQ-UHFFFAOYSA-N
XLogP0.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.39
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 1-(oxolan-3-yl)ethyl methanesulfonate?
The IUPAC name of 1-(oxolan-3-yl)ethyl methanesulfonate (CID 102621036) is 1-(oxolan-3-yl)ethyl methanesulfonate.
What is the SMILES notation for 1-(oxolan-3-yl)ethyl methanesulfonate?
The canonical SMILES for 1-(oxolan-3-yl)ethyl methanesulfonate is CC(OS(C)(=O)=O)C1CCOC1.
What is the InChIKey of 1-(oxolan-3-yl)ethyl methanesulfonate?
The InChIKey is OEPVRURZVAUGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-6(11-12(2,8)9)7-3-4-10-5-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(oxolan-3-yl)ethyl methanesulfonate?
1-(oxolan-3-yl)ethyl methanesulfonate has a molecular weight of 194.25 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-yl)ethyl methanesulfonate is sourced from PubChem (CID 102621036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).