methyl oxan-4-ylmethanesulfonate

C7H14O4S — CID 21094266

IUPACmethyl oxan-4-ylmethanesulfonate
SMILESCOS(=O)(=O)CC1CCOCC1
InChIInChI=1S/C7H14O4S/c1-10-12(8,9)6-7-2-4-11-5-3-7/h7H,2-6H2,1H3
InChIKeyKLHPZRYVRPIGNB-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.39
Rot. Bonds3

About methyl oxan-4-ylmethanesulfonate

methyl oxan-4-ylmethanesulfonate (PubChem CID 21094266) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is methyl oxan-4-ylmethanesulfonate.

Molecular Properties

Compound Namemethyl oxan-4-ylmethanesulfonate
PubChem CID21094266
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Namemethyl oxan-4-ylmethanesulfonate
SMILESCOS(=O)(=O)CC1CCOCC1
InChIInChI=1S/C7H14O4S/c1-10-12(8,9)6-7-2-4-11-5-3-7/h7H,2-6H2,1H3
InChIKeyKLHPZRYVRPIGNB-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 methyl oxan-4-ylmethanesulfonate?
The IUPAC name of methyl oxan-4-ylmethanesulfonate (CID 21094266) is methyl oxan-4-ylmethanesulfonate.
What is the SMILES notation for methyl oxan-4-ylmethanesulfonate?
The canonical SMILES for methyl oxan-4-ylmethanesulfonate is COS(=O)(=O)CC1CCOCC1.
What is the InChIKey of methyl oxan-4-ylmethanesulfonate?
The InChIKey is KLHPZRYVRPIGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-10-12(8,9)6-7-2-4-11-5-3-7/h7H,2-6H2,1H3.
What are the key properties of methyl oxan-4-ylmethanesulfonate?
methyl oxan-4-ylmethanesulfonate 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 methyl oxan-4-ylmethanesulfonate is sourced from PubChem (CID 21094266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).