methyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate

C5H8O6S — CID 87125670

IUPACmethyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
SMILESCOS(=O)(=O)CC1COC(=O)O1
InChIInChI=1S/C5H8O6S/c1-9-12(7,8)3-4-2-10-5(6)11-4/h4H,2-3H2,1H3
InChIKeyAAOWSGCBGRDMAH-UHFFFAOYSA-N
MW196.18 g/mol
LogP-0.50
Rot. Bonds3

About methyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate

methyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate (PubChem CID 87125670) has the molecular formula C5H8O6S and a molecular weight of 196.18 g/mol. Its IUPAC name is methyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate.

Molecular Properties

Compound Namemethyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
PubChem CID87125670
Molecular FormulaC5H8O6S
Molecular Weight196.18 g/mol
Exact Mass196.00
IUPAC Namemethyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
SMILESCOS(=O)(=O)CC1COC(=O)O1
InChIInChI=1S/C5H8O6S/c1-9-12(7,8)3-4-2-10-5(6)11-4/h4H,2-3H2,1H3
InChIKeyAAOWSGCBGRDMAH-UHFFFAOYSA-N
XLogP-0.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The IUPAC name of methyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate (CID 87125670) is methyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate.
What is the SMILES notation for methyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The canonical SMILES for methyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate is COS(=O)(=O)CC1COC(=O)O1.
What is the InChIKey of methyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The InChIKey is AAOWSGCBGRDMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6S/c1-9-12(7,8)3-4-2-10-5(6)11-4/h4H,2-3H2,1H3.
What are the key properties of methyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
methyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate has a molecular weight of 196.18 g/mol, XLogP of -0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate is sourced from PubChem (CID 87125670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).