2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate

C8H14O6S — CID 22639903

IUPAC2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate
SMILESCC1(C)OC(=O)C(CCOS(C)(=O)=O)O1
InChIInChI=1S/C8H14O6S/c1-8(2)13-6(7(9)14-8)4-5-12-15(3,10)11/h6H,4-5H2,1-3H3
InChIKeyBAKGJYVYYDSFDL-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.03
Rot. Bonds4

About 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate

2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate (PubChem CID 22639903) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate
PubChem CID22639903
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Name2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate
SMILESCC1(C)OC(=O)C(CCOS(C)(=O)=O)O1
InChIInChI=1S/C8H14O6S/c1-8(2)13-6(7(9)14-8)4-5-12-15(3,10)11/h6H,4-5H2,1-3H3
InChIKeyBAKGJYVYYDSFDL-UHFFFAOYSA-N
XLogP0.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.03
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

methyl (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethanesulfonyloxy)acetate
CID 101418723
(S)-[(Trifluoromethylsulfonyl)oxy](2,2-dimethyl-1,3-dioxolane-4alpha-yl)acetic acid methyl ester
CID 101418726
[(3S)-2-oxooxolan-3-yl] methanesulfonate
CID 15908086
methyl (4R,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
CID 178680752
methyl (4R,5S)-2,2-dimethyl-5-(trifluoromethylsulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
CID 9996221
Methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(trifluoromethylsulfonyloxy)acetate
CID 172642998
2(3H)-Furanone, dihydro-3-[(methylsulfonyl)oxy]-, (3R)-
CID 11423928
Methyl 2-(acetyloxy)-4-[(methylsulfonyl)oxy]butanoate
CID 57433662
2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 58400419
(2-Oxooxolan-3-yl) methanesulfonate
CID 72956293
O-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate
CID 87577264
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylsulfonyloxypropanoate
CID 88501300

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate?
The IUPAC name of 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate (CID 22639903) is 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate is CC1(C)OC(=O)C(CCOS(C)(=O)=O)O1.
What is the InChIKey of 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate?
The InChIKey is BAKGJYVYYDSFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S/c1-8(2)13-6(7(9)14-8)4-5-12-15(3,10)11/h6H,4-5H2,1-3H3.
What are the key properties of 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate?
2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate has a molecular weight of 238.26 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethyl methanesulfonate is sourced from PubChem (CID 22639903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).