1,1-dideuterioethyl methanesulfonate

C3H8O3S — CID 169008398

IUPAC1,1-dideuterioethyl methanesulfonate
SMILES[2H]C([2H])(C)OS(C)(=O)=O
InChIInChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3/i3D2
InChIKeyPLUBXMRUUVWRLT-SMZGMGDZSA-N
MW126.17 g/mol
LogP-0.02
Rot. Bonds2

About 1,1-dideuterioethyl methanesulfonate

1,1-dideuterioethyl methanesulfonate (PubChem CID 169008398) has the molecular formula C3H8O3S and a molecular weight of 126.17 g/mol. Its IUPAC name is 1,1-dideuterioethyl methanesulfonate.

Molecular Properties

Compound Name1,1-dideuterioethyl methanesulfonate
PubChem CID169008398
Molecular FormulaC3H8O3S
Molecular Weight126.17 g/mol
Exact Mass126.03
IUPAC Name1,1-dideuterioethyl methanesulfonate
SMILES[2H]C([2H])(C)OS(C)(=O)=O
InChIInChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3/i3D2
InChIKeyPLUBXMRUUVWRLT-SMZGMGDZSA-N
XLogP-0.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.17
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1-dideuterioethyl methanesulfonate?
The IUPAC name of 1,1-dideuterioethyl methanesulfonate (CID 169008398) is 1,1-dideuterioethyl methanesulfonate.
What is the SMILES notation for 1,1-dideuterioethyl methanesulfonate?
The canonical SMILES for 1,1-dideuterioethyl methanesulfonate is [2H]C([2H])(C)OS(C)(=O)=O.
What is the InChIKey of 1,1-dideuterioethyl methanesulfonate?
The InChIKey is PLUBXMRUUVWRLT-SMZGMGDZSA-N. The full InChI is InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3/i3D2.
What are the key properties of 1,1-dideuterioethyl methanesulfonate?
1,1-dideuterioethyl methanesulfonate has a molecular weight of 126.17 g/mol, XLogP of -0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dideuterioethyl methanesulfonate is sourced from PubChem (CID 169008398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).