5-oxopentan-2-yl methanesulfonate

C6H12O4S — CID 130367784

IUPAC5-oxopentan-2-yl methanesulfonate
SMILESCC(CCC=O)OS(C)(=O)=O
InChIInChI=1S/C6H12O4S/c1-6(4-3-5-7)10-11(2,8)9/h5-6H,3-4H2,1-2H3
InChIKeyXXUBYWASEFHSFG-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.33
Rot. Bonds5

About 5-oxopentan-2-yl methanesulfonate

5-oxopentan-2-yl methanesulfonate (PubChem CID 130367784) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 5-oxopentan-2-yl methanesulfonate.

Molecular Properties

Compound Name5-oxopentan-2-yl methanesulfonate
PubChem CID130367784
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name5-oxopentan-2-yl methanesulfonate
SMILESCC(CCC=O)OS(C)(=O)=O
InChIInChI=1S/C6H12O4S/c1-6(4-3-5-7)10-11(2,8)9/h5-6H,3-4H2,1-2H3
InChIKeyXXUBYWASEFHSFG-UHFFFAOYSA-N
XLogP0.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxopentan-2-yl methanesulfonate?
The IUPAC name of 5-oxopentan-2-yl methanesulfonate (CID 130367784) is 5-oxopentan-2-yl methanesulfonate.
What is the SMILES notation for 5-oxopentan-2-yl methanesulfonate?
The canonical SMILES for 5-oxopentan-2-yl methanesulfonate is CC(CCC=O)OS(C)(=O)=O.
What is the InChIKey of 5-oxopentan-2-yl methanesulfonate?
The InChIKey is XXUBYWASEFHSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-6(4-3-5-7)10-11(2,8)9/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-oxopentan-2-yl methanesulfonate?
5-oxopentan-2-yl methanesulfonate has a molecular weight of 180.22 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxopentan-2-yl methanesulfonate is sourced from PubChem (CID 130367784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).