methyl 1,4-dioxin-2-ylmethanesulfonate

C6H8O5S — CID 174675722

IUPACmethyl 1,4-dioxin-2-ylmethanesulfonate
SMILESCOS(=O)(=O)CC1=COC=CO1
InChIInChI=1S/C6H8O5S/c1-9-12(7,8)5-6-4-10-2-3-11-6/h2-4H,5H2,1H3
InChIKeyDFCYDYNQRYEALY-UHFFFAOYSA-N
MW192.19 g/mol
LogP0.32
Rot. Bonds3

About methyl 1,4-dioxin-2-ylmethanesulfonate

methyl 1,4-dioxin-2-ylmethanesulfonate (PubChem CID 174675722) has the molecular formula C6H8O5S and a molecular weight of 192.19 g/mol. Its IUPAC name is methyl 1,4-dioxin-2-ylmethanesulfonate.

Molecular Properties

Compound Namemethyl 1,4-dioxin-2-ylmethanesulfonate
PubChem CID174675722
Molecular FormulaC6H8O5S
Molecular Weight192.19 g/mol
Exact Mass192.01
IUPAC Namemethyl 1,4-dioxin-2-ylmethanesulfonate
SMILESCOS(=O)(=O)CC1=COC=CO1
InChIInChI=1S/C6H8O5S/c1-9-12(7,8)5-6-4-10-2-3-11-6/h2-4H,5H2,1H3
InChIKeyDFCYDYNQRYEALY-UHFFFAOYSA-N
XLogP0.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 1,4-dioxin-2-ylmethanesulfonate?
The IUPAC name of methyl 1,4-dioxin-2-ylmethanesulfonate (CID 174675722) is methyl 1,4-dioxin-2-ylmethanesulfonate.
What is the SMILES notation for methyl 1,4-dioxin-2-ylmethanesulfonate?
The canonical SMILES for methyl 1,4-dioxin-2-ylmethanesulfonate is COS(=O)(=O)CC1=COC=CO1.
What is the InChIKey of methyl 1,4-dioxin-2-ylmethanesulfonate?
The InChIKey is DFCYDYNQRYEALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5S/c1-9-12(7,8)5-6-4-10-2-3-11-6/h2-4H,5H2,1H3.
What are the key properties of methyl 1,4-dioxin-2-ylmethanesulfonate?
methyl 1,4-dioxin-2-ylmethanesulfonate has a molecular weight of 192.19 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dioxin-2-ylmethanesulfonate is sourced from PubChem (CID 174675722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).