6-(oxan-4-ylsulfonyl)hexan-2-one

C11H20O4S — CID 64636789

IUPAC6-(oxan-4-ylsulfonyl)hexan-2-one
SMILESCC(=O)CCCCS(=O)(=O)C1CCOCC1
InChIInChI=1S/C11H20O4S/c1-10(12)4-2-3-9-16(13,14)11-5-7-15-8-6-11/h11H,2-9H2,1H3
InChIKeyRKIISRLKOODMLK-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.34
Rot. Bonds6

About 6-(oxan-4-ylsulfonyl)hexan-2-one

6-(oxan-4-ylsulfonyl)hexan-2-one (PubChem CID 64636789) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 6-(oxan-4-ylsulfonyl)hexan-2-one.

Molecular Properties

Compound Name6-(oxan-4-ylsulfonyl)hexan-2-one
PubChem CID64636789
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name6-(oxan-4-ylsulfonyl)hexan-2-one
SMILESCC(=O)CCCCS(=O)(=O)C1CCOCC1
InChIInChI=1S/C11H20O4S/c1-10(12)4-2-3-9-16(13,14)11-5-7-15-8-6-11/h11H,2-9H2,1H3
InChIKeyRKIISRLKOODMLK-UHFFFAOYSA-N
XLogP1.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(oxan-4-ylsulfonyl)hexan-2-one?
The IUPAC name of 6-(oxan-4-ylsulfonyl)hexan-2-one (CID 64636789) is 6-(oxan-4-ylsulfonyl)hexan-2-one.
What is the SMILES notation for 6-(oxan-4-ylsulfonyl)hexan-2-one?
The canonical SMILES for 6-(oxan-4-ylsulfonyl)hexan-2-one is CC(=O)CCCCS(=O)(=O)C1CCOCC1.
What is the InChIKey of 6-(oxan-4-ylsulfonyl)hexan-2-one?
The InChIKey is RKIISRLKOODMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-10(12)4-2-3-9-16(13,14)11-5-7-15-8-6-11/h11H,2-9H2,1H3.
What are the key properties of 6-(oxan-4-ylsulfonyl)hexan-2-one?
6-(oxan-4-ylsulfonyl)hexan-2-one has a molecular weight of 248.34 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-4-ylsulfonyl)hexan-2-one is sourced from PubChem (CID 64636789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).