(1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate

C7H16O3S — CID 10655037

IUPAC(1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate
SMILES[2H]C([2H])(CC(C)(C)C)OS(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-7(2,3)5-6-10-11(4,8)9/h5-6H2,1-4H3/i6D2
InChIKeyDCTROTZBSDPXSM-NCYHJHSESA-N
MW182.28 g/mol
LogP1.40
Rot. Bonds3

About (1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate

(1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate (PubChem CID 10655037) has the molecular formula C7H16O3S and a molecular weight of 182.28 g/mol. Its IUPAC name is (1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate.

Molecular Properties

Compound Name(1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate
PubChem CID10655037
Molecular FormulaC7H16O3S
Molecular Weight182.28 g/mol
Exact Mass182.09
IUPAC Name(1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate
SMILES[2H]C([2H])(CC(C)(C)C)OS(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-7(2,3)5-6-10-11(4,8)9/h5-6H2,1-4H3/i6D2
InChIKeyDCTROTZBSDPXSM-NCYHJHSESA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.28
LogP ≤ 51.40
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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Related Compounds

[1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate
CID 139389390
1,1-dideuterioethyl methanesulfonate
CID 169008398
3,3-dimethylbutoxysulfonyloxidanium
CID 59123265
4-methylsulfonyloxybut-2-ynyl methanesulfonate
CID 18019
[2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate
CID 131856273
2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate
CID 18464924
3,3-dimethylbutyl hydrogen sulfate
CID 22662185
(3-cyano-2,2-dimethylpropyl) methanesulfonate
CID 135391219
5,5-dimethylhex-3-ynyl methanesulfonate
CID 10058748
[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate
CID 89330129
ethyl methanesulfonate;hydrofluoride
CID 174826290
sulfuric acid;2,2,6,6-tetramethylheptane
CID 175200152

Frequently Asked Questions

What is the IUPAC name of (1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate?
The IUPAC name of (1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate (CID 10655037) is (1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate.
What is the SMILES notation for (1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate?
The canonical SMILES for (1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate is [2H]C([2H])(CC(C)(C)C)OS(C)(=O)=O.
What is the InChIKey of (1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate?
The InChIKey is DCTROTZBSDPXSM-NCYHJHSESA-N. The full InChI is InChI=1S/C7H16O3S/c1-7(2,3)5-6-10-11(4,8)9/h5-6H2,1-4H3/i6D2.
What are the key properties of (1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate?
(1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate has a molecular weight of 182.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dideuterio-3,3-dimethylbutyl) methanesulfonate is sourced from PubChem (CID 10655037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).