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

C6H10O4S — CID 126687531

IUPAC3,6-dihydro-2H-pyran-3-yl methanesulfonate
SMILESCS(=O)(=O)OC1C=CCOC1
InChIInChI=1S/C6H10O4S/c1-11(7,8)10-6-3-2-4-9-5-6/h2-3,6H,4-5H2,1H3
InChIKeyWXJMEFRFGBQGIP-UHFFFAOYSA-N
MW178.21 g/mol
LogP-0.08
Rot. Bonds2

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

3,6-dihydro-2H-pyran-3-yl methanesulfonate (PubChem CID 126687531) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 3,6-dihydro-2H-pyran-3-yl methanesulfonate.

Molecular Properties

Compound Name3,6-dihydro-2H-pyran-3-yl methanesulfonate
PubChem CID126687531
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name3,6-dihydro-2H-pyran-3-yl methanesulfonate
SMILESCS(=O)(=O)OC1C=CCOC1
InChIInChI=1S/C6H10O4S/c1-11(7,8)10-6-3-2-4-9-5-6/h2-3,6H,4-5H2,1H3
InChIKeyWXJMEFRFGBQGIP-UHFFFAOYSA-N
XLogP-0.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-0.08
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-3-yl methanesulfonate?
The IUPAC name of 3,6-dihydro-2H-pyran-3-yl methanesulfonate (CID 126687531) is 3,6-dihydro-2H-pyran-3-yl methanesulfonate.
What is the SMILES notation for 3,6-dihydro-2H-pyran-3-yl methanesulfonate?
The canonical SMILES for 3,6-dihydro-2H-pyran-3-yl methanesulfonate is CS(=O)(=O)OC1C=CCOC1.
What is the InChIKey of 3,6-dihydro-2H-pyran-3-yl methanesulfonate?
The InChIKey is WXJMEFRFGBQGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-11(7,8)10-6-3-2-4-9-5-6/h2-3,6H,4-5H2,1H3.
What are the key properties of 3,6-dihydro-2H-pyran-3-yl methanesulfonate?
3,6-dihydro-2H-pyran-3-yl methanesulfonate has a molecular weight of 178.21 g/mol, XLogP of -0.08, 2 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-3-yl methanesulfonate is sourced from PubChem (CID 126687531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).