3-methylsulfonyloxan-4-one

C6H10O4S — CID 68608984

IUPAC3-methylsulfonyloxan-4-one
SMILESCS(=O)(=O)C1COCCC1=O
InChIInChI=1S/C6H10O4S/c1-11(8,9)6-4-10-3-2-5(6)7/h6H,2-4H2,1H3
InChIKeySBJWRXSQPQDFMW-UHFFFAOYSA-N
MW178.21 g/mol
LogP-0.61
Rot. Bonds1

About 3-methylsulfonyloxan-4-one

3-methylsulfonyloxan-4-one (PubChem CID 68608984) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 3-methylsulfonyloxan-4-one.

Molecular Properties

Compound Name3-methylsulfonyloxan-4-one
PubChem CID68608984
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name3-methylsulfonyloxan-4-one
SMILESCS(=O)(=O)C1COCCC1=O
InChIInChI=1S/C6H10O4S/c1-11(8,9)6-4-10-3-2-5(6)7/h6H,2-4H2,1H3
InChIKeySBJWRXSQPQDFMW-UHFFFAOYSA-N
XLogP-0.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyloxan-4-one?
The IUPAC name of 3-methylsulfonyloxan-4-one (CID 68608984) is 3-methylsulfonyloxan-4-one.
What is the SMILES notation for 3-methylsulfonyloxan-4-one?
The canonical SMILES for 3-methylsulfonyloxan-4-one is CS(=O)(=O)C1COCCC1=O.
What is the InChIKey of 3-methylsulfonyloxan-4-one?
The InChIKey is SBJWRXSQPQDFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-11(8,9)6-4-10-3-2-5(6)7/h6H,2-4H2,1H3.
What are the key properties of 3-methylsulfonyloxan-4-one?
3-methylsulfonyloxan-4-one has a molecular weight of 178.21 g/mol, XLogP of -0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyloxan-4-one is sourced from PubChem (CID 68608984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).