1-(2,5-dihydrofuran-2-yl)ethyl methanesulfonate

C7H12O4S — CID 164870752

IUPAC1-(2,5-dihydrofuran-2-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C1C=CCO1
InChIInChI=1S/C7H12O4S/c1-6(11-12(2,8)9)7-4-3-5-10-7/h3-4,6-7H,5H2,1-2H3
InChIKeyBEPTZKAHSFOBRT-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.31
Rot. Bonds3

About 1-(2,5-dihydrofuran-2-yl)ethyl methanesulfonate

1-(2,5-dihydrofuran-2-yl)ethyl methanesulfonate (PubChem CID 164870752) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 1-(2,5-dihydrofuran-2-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(2,5-dihydrofuran-2-yl)ethyl methanesulfonate
PubChem CID164870752
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name1-(2,5-dihydrofuran-2-yl)ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C1C=CCO1
InChIInChI=1S/C7H12O4S/c1-6(11-12(2,8)9)7-4-3-5-10-7/h3-4,6-7H,5H2,1-2H3
InChIKeyBEPTZKAHSFOBRT-UHFFFAOYSA-N
XLogP0.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydrofuran-2-yl)ethyl methanesulfonate?
The IUPAC name of 1-(2,5-dihydrofuran-2-yl)ethyl methanesulfonate (CID 164870752) is 1-(2,5-dihydrofuran-2-yl)ethyl methanesulfonate.
What is the SMILES notation for 1-(2,5-dihydrofuran-2-yl)ethyl methanesulfonate?
The canonical SMILES for 1-(2,5-dihydrofuran-2-yl)ethyl methanesulfonate is CC(OS(C)(=O)=O)C1C=CCO1.
What is the InChIKey of 1-(2,5-dihydrofuran-2-yl)ethyl methanesulfonate?
The InChIKey is BEPTZKAHSFOBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-6(11-12(2,8)9)7-4-3-5-10-7/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 1-(2,5-dihydrofuran-2-yl)ethyl methanesulfonate?
1-(2,5-dihydrofuran-2-yl)ethyl methanesulfonate has a molecular weight of 192.24 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydrofuran-2-yl)ethyl methanesulfonate is sourced from PubChem (CID 164870752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).