(1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate

C6H14O6S2 — CID 45038480

IUPAC(1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate
SMILES[2H]C([2H])(OS(C)(=O)=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])OS(C)(=O)=O
InChIInChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3/i3D2,4D2,5D2,6D2
InChIKeyCOVZYZSDYWQREU-SQUIKQQTSA-N
MW254.35 g/mol
LogP-0.28
Rot. Bonds7

About (1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate

(1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate (PubChem CID 45038480) has the molecular formula C6H14O6S2 and a molecular weight of 254.35 g/mol. Its IUPAC name is (1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate.

Molecular Properties

Compound Name(1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate
PubChem CID45038480
Molecular FormulaC6H14O6S2
Molecular Weight254.35 g/mol
Exact Mass254.07
IUPAC Name(1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate
SMILES[2H]C([2H])(OS(C)(=O)=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])OS(C)(=O)=O
InChIInChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3/i3D2,4D2,5D2,6D2
InChIKeyCOVZYZSDYWQREU-SQUIKQQTSA-N
XLogP-0.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate?
The IUPAC name of (1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate (CID 45038480) is (1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate.
What is the SMILES notation for (1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate?
The canonical SMILES for (1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate is [2H]C([2H])(OS(C)(=O)=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])OS(C)(=O)=O.
What is the InChIKey of (1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate?
The InChIKey is COVZYZSDYWQREU-SQUIKQQTSA-N. The full InChI is InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3/i3D2,4D2,5D2,6D2.
What are the key properties of (1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate?
(1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate has a molecular weight of 254.35 g/mol, XLogP of -0.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,2,3,3,4,4-octadeuterio-4-methylsulfonyloxybutyl) methanesulfonate is sourced from PubChem (CID 45038480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).