3,6-dihydro-2H-pyran-2-ylmethyl methanesulfonate

C7H12O4S — CID 54142232

IUPAC3,6-dihydro-2H-pyran-2-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC=CCO1
InChIInChI=1S/C7H12O4S/c1-12(8,9)11-6-7-4-2-3-5-10-7/h2-3,7H,4-6H2,1H3
InChIKeyOBXBVAPDMZVKQY-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.31
Rot. Bonds3

About 3,6-dihydro-2H-pyran-2-ylmethyl methanesulfonate

3,6-dihydro-2H-pyran-2-ylmethyl methanesulfonate (PubChem CID 54142232) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 3,6-dihydro-2H-pyran-2-ylmethyl methanesulfonate.

Molecular Properties

Compound Name3,6-dihydro-2H-pyran-2-ylmethyl methanesulfonate
PubChem CID54142232
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name3,6-dihydro-2H-pyran-2-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC=CCO1
InChIInChI=1S/C7H12O4S/c1-12(8,9)11-6-7-4-2-3-5-10-7/h2-3,7H,4-6H2,1H3
InChIKeyOBXBVAPDMZVKQY-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 3,6-dihydro-2H-pyran-2-ylmethyl methanesulfonate?
The IUPAC name of 3,6-dihydro-2H-pyran-2-ylmethyl methanesulfonate (CID 54142232) is 3,6-dihydro-2H-pyran-2-ylmethyl methanesulfonate.
What is the SMILES notation for 3,6-dihydro-2H-pyran-2-ylmethyl methanesulfonate?
The canonical SMILES for 3,6-dihydro-2H-pyran-2-ylmethyl methanesulfonate is CS(=O)(=O)OCC1CC=CCO1.
What is the InChIKey of 3,6-dihydro-2H-pyran-2-ylmethyl methanesulfonate?
The InChIKey is OBXBVAPDMZVKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-12(8,9)11-6-7-4-2-3-5-10-7/h2-3,7H,4-6H2,1H3.
What are the key properties of 3,6-dihydro-2H-pyran-2-ylmethyl methanesulfonate?
3,6-dihydro-2H-pyran-2-ylmethyl 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 3,6-dihydro-2H-pyran-2-ylmethyl methanesulfonate is sourced from PubChem (CID 54142232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).