(4,4-dimethyl-2-oxooxolan-3-yl) methanesulfonate

C7H12O5S — CID 15437335

IUPAC(4,4-dimethyl-2-oxooxolan-3-yl) methanesulfonate
SMILESCC1(C)COC(=O)C1OS(C)(=O)=O
InChIInChI=1S/C7H12O5S/c1-7(2)4-11-6(8)5(7)12-13(3,9)10/h5H,4H2,1-3H3
InChIKeyZOLWVZHWXBWEQW-UHFFFAOYSA-N
MW208.23 g/mol
LogP-0.09
Rot. Bonds2

About (4,4-dimethyl-2-oxooxolan-3-yl) methanesulfonate

(4,4-dimethyl-2-oxooxolan-3-yl) methanesulfonate (PubChem CID 15437335) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) methanesulfonate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxooxolan-3-yl) methanesulfonate
PubChem CID15437335
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name(4,4-dimethyl-2-oxooxolan-3-yl) methanesulfonate
SMILESCC1(C)COC(=O)C1OS(C)(=O)=O
InChIInChI=1S/C7H12O5S/c1-7(2)4-11-6(8)5(7)12-13(3,9)10/h5H,4H2,1-3H3
InChIKeyZOLWVZHWXBWEQW-UHFFFAOYSA-N
XLogP-0.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-0.09
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 (4,4-dimethyl-2-oxooxolan-3-yl) methanesulfonate?
The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) methanesulfonate (CID 15437335) is (4,4-dimethyl-2-oxooxolan-3-yl) methanesulfonate.
What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) methanesulfonate?
The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) methanesulfonate is CC1(C)COC(=O)C1OS(C)(=O)=O.
What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) methanesulfonate?
The InChIKey is ZOLWVZHWXBWEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-7(2)4-11-6(8)5(7)12-13(3,9)10/h5H,4H2,1-3H3.
What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) methanesulfonate?
(4,4-dimethyl-2-oxooxolan-3-yl) methanesulfonate has a molecular weight of 208.23 g/mol, XLogP of -0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxooxolan-3-yl) methanesulfonate is sourced from PubChem (CID 15437335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).