3-(2-methoxyethylsulfonylmethyl)oxan-2-one

C9H16O5S — CID 146514453

IUPAC3-(2-methoxyethylsulfonylmethyl)oxan-2-one
SMILESCOCCS(=O)(=O)CC1CCCOC1=O
InChIInChI=1S/C9H16O5S/c1-13-5-6-15(11,12)7-8-3-2-4-14-9(8)10/h8H,2-7H2,1H3
InChIKeyVDECHMWACIJQNN-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.00
Rot. Bonds5

About 3-(2-methoxyethylsulfonylmethyl)oxan-2-one

3-(2-methoxyethylsulfonylmethyl)oxan-2-one (PubChem CID 146514453) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfonylmethyl)oxan-2-one.

Molecular Properties

Compound Name3-(2-methoxyethylsulfonylmethyl)oxan-2-one
PubChem CID146514453
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name3-(2-methoxyethylsulfonylmethyl)oxan-2-one
SMILESCOCCS(=O)(=O)CC1CCCOC1=O
InChIInChI=1S/C9H16O5S/c1-13-5-6-15(11,12)7-8-3-2-4-14-9(8)10/h8H,2-7H2,1H3
InChIKeyVDECHMWACIJQNN-UHFFFAOYSA-N
XLogP0.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfonylmethyl)oxan-2-one?
The IUPAC name of 3-(2-methoxyethylsulfonylmethyl)oxan-2-one (CID 146514453) is 3-(2-methoxyethylsulfonylmethyl)oxan-2-one.
What is the SMILES notation for 3-(2-methoxyethylsulfonylmethyl)oxan-2-one?
The canonical SMILES for 3-(2-methoxyethylsulfonylmethyl)oxan-2-one is COCCS(=O)(=O)CC1CCCOC1=O.
What is the InChIKey of 3-(2-methoxyethylsulfonylmethyl)oxan-2-one?
The InChIKey is VDECHMWACIJQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-13-5-6-15(11,12)7-8-3-2-4-14-9(8)10/h8H,2-7H2,1H3.
What are the key properties of 3-(2-methoxyethylsulfonylmethyl)oxan-2-one?
3-(2-methoxyethylsulfonylmethyl)oxan-2-one has a molecular weight of 236.29 g/mol, XLogP of 0.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfonylmethyl)oxan-2-one is sourced from PubChem (CID 146514453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).