(3,3-dimethyl-5-oxooxolan-2-yl)methyl methanesulfonate

C8H14O5S — CID 54435098

IUPAC(3,3-dimethyl-5-oxooxolan-2-yl)methyl methanesulfonate
SMILESCC1(C)CC(=O)OC1COS(C)(=O)=O
InChIInChI=1S/C8H14O5S/c1-8(2)4-7(9)13-6(8)5-12-14(3,10)11/h6H,4-5H2,1-3H3
InChIKeyWKECKEVYTIRVLF-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.30
Rot. Bonds3

About (3,3-dimethyl-5-oxooxolan-2-yl)methyl methanesulfonate

(3,3-dimethyl-5-oxooxolan-2-yl)methyl methanesulfonate (PubChem CID 54435098) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is (3,3-dimethyl-5-oxooxolan-2-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(3,3-dimethyl-5-oxooxolan-2-yl)methyl methanesulfonate
PubChem CID54435098
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name(3,3-dimethyl-5-oxooxolan-2-yl)methyl methanesulfonate
SMILESCC1(C)CC(=O)OC1COS(C)(=O)=O
InChIInChI=1S/C8H14O5S/c1-8(2)4-7(9)13-6(8)5-12-14(3,10)11/h6H,4-5H2,1-3H3
InChIKeyWKECKEVYTIRVLF-UHFFFAOYSA-N
XLogP0.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-5-oxooxolan-2-yl)methyl methanesulfonate?
The IUPAC name of (3,3-dimethyl-5-oxooxolan-2-yl)methyl methanesulfonate (CID 54435098) is (3,3-dimethyl-5-oxooxolan-2-yl)methyl methanesulfonate.
What is the SMILES notation for (3,3-dimethyl-5-oxooxolan-2-yl)methyl methanesulfonate?
The canonical SMILES for (3,3-dimethyl-5-oxooxolan-2-yl)methyl methanesulfonate is CC1(C)CC(=O)OC1COS(C)(=O)=O.
What is the InChIKey of (3,3-dimethyl-5-oxooxolan-2-yl)methyl methanesulfonate?
The InChIKey is WKECKEVYTIRVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-8(2)4-7(9)13-6(8)5-12-14(3,10)11/h6H,4-5H2,1-3H3.
What are the key properties of (3,3-dimethyl-5-oxooxolan-2-yl)methyl methanesulfonate?
(3,3-dimethyl-5-oxooxolan-2-yl)methyl methanesulfonate has a molecular weight of 222.26 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-5-oxooxolan-2-yl)methyl methanesulfonate is sourced from PubChem (CID 54435098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).