[2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate

C8H18O6S2 — CID 131856273

IUPAC[2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate
SMILESCCC(C)(COS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C8H18O6S2/c1-5-8(2,6-13-15(3,9)10)7-14-16(4,11)12/h5-7H2,1-4H3
InChIKeyXZTOSCLVKHFSQX-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.36
Rot. Bonds7

About [2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate

[2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate (PubChem CID 131856273) has the molecular formula C8H18O6S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is [2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate.

Molecular Properties

Compound Name[2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate
PubChem CID131856273
Molecular FormulaC8H18O6S2
Molecular Weight274.36 g/mol
Exact Mass274.05
IUPAC Name[2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate
SMILESCCC(C)(COS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C8H18O6S2/c1-5-8(2,6-13-15(3,9)10)7-14-16(4,11)12/h5-7H2,1-4H3
InChIKeyXZTOSCLVKHFSQX-UHFFFAOYSA-N
XLogP0.36
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.36
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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Related Compounds

[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate
CID 89330129
[2-ethyl-2-(methylsulfonyloxymethyl)hexyl] methanesulfonate
CID 24843315
(3-cyano-2,2-dimethylpropyl) methanesulfonate
CID 135391219
[(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate
CID 98041542
[(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate
CID 124927583
(4-ethoxy-2,2,3,3-tetrafluorobutyl) methanesulfonate
CID 58361960
ethyl methanesulfonate;hydrofluoride
CID 174826290
(3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate
CID 168838894
tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate
CID 121471937
2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid
CID 71389262
1,1-dideuterioethyl methanesulfonate
CID 169008398
(2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride
CID 159490241

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate?
The IUPAC name of [2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate (CID 131856273) is [2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate.
What is the SMILES notation for [2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate?
The canonical SMILES for [2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate is CCC(C)(COS(C)(=O)=O)COS(C)(=O)=O.
What is the InChIKey of [2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate?
The InChIKey is XZTOSCLVKHFSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6S2/c1-5-8(2,6-13-15(3,9)10)7-14-16(4,11)12/h5-7H2,1-4H3.
What are the key properties of [2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate?
[2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate has a molecular weight of 274.36 g/mol, XLogP of 0.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate is sourced from PubChem (CID 131856273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).