(3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate

C7H16O5S — CID 168838894

IUPAC(3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate
SMILESCOC(O)C(C)(C)COS(C)(=O)=O
InChIInChI=1S/C7H16O5S/c1-7(2,6(8)11-3)5-12-13(4,9)10/h6,8H,5H2,1-4H3
InChIKeyNDKKKQKLLSXCAL-UHFFFAOYSA-N
MW212.27 g/mol
LogP-0.05
Rot. Bonds5

About (3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate

(3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate (PubChem CID 168838894) has the molecular formula C7H16O5S and a molecular weight of 212.27 g/mol. Its IUPAC name is (3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate.

Molecular Properties

Compound Name(3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate
PubChem CID168838894
Molecular FormulaC7H16O5S
Molecular Weight212.27 g/mol
Exact Mass212.07
IUPAC Name(3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate
SMILESCOC(O)C(C)(C)COS(C)(=O)=O
InChIInChI=1S/C7H16O5S/c1-7(2,6(8)11-3)5-12-13(4,9)10/h6,8H,5H2,1-4H3
InChIKeyNDKKKQKLLSXCAL-UHFFFAOYSA-N
XLogP-0.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate
CID 124927583
(3-hydroxy-2,2-dimethyl-3-thiophen-2-ylpropyl) methanesulfonate
CID 10858352
3-bromo-1-methoxy-2,2-dimethylpropan-1-ol
CID 168838897
[2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate
CID 131856273
[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate
CID 89330129
tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate
CID 121471937
[(2S)-2-hydroxy-3-[methoxy(methyl)amino]-2-methyl-3-oxopropyl] methanesulfonate
CID 11253497
(2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride
CID 159490241
3-methoxy-2,2-dimethylpropane-1,1-diol
CID 139679020
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate
CID 97038452
[(2S)-2-amino-3-hydroxy-4-methylsulfonyloxybutyl] methanesulfonate chloride
CID 159205538
[(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate
CID 98041542

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate?
The IUPAC name of (3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate (CID 168838894) is (3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate.
What is the SMILES notation for (3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate?
The canonical SMILES for (3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate is COC(O)C(C)(C)COS(C)(=O)=O.
What is the InChIKey of (3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate?
The InChIKey is NDKKKQKLLSXCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O5S/c1-7(2,6(8)11-3)5-12-13(4,9)10/h6,8H,5H2,1-4H3.
What are the key properties of (3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate?
(3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate has a molecular weight of 212.27 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate is sourced from PubChem (CID 168838894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).