6-(2-methoxyethylsulfonyl)hexan-2-one

C9H18O4S — CID 64644342

IUPAC6-(2-methoxyethylsulfonyl)hexan-2-one
SMILESCOCCS(=O)(=O)CCCCC(C)=O
InChIInChI=1S/C9H18O4S/c1-9(10)5-3-4-7-14(11,12)8-6-13-2/h3-8H2,1-2H3
InChIKeyRVHHHTFIRCLNBW-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.81
Rot. Bonds8

About 6-(2-methoxyethylsulfonyl)hexan-2-one

6-(2-methoxyethylsulfonyl)hexan-2-one (PubChem CID 64644342) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 6-(2-methoxyethylsulfonyl)hexan-2-one.

Molecular Properties

Compound Name6-(2-methoxyethylsulfonyl)hexan-2-one
PubChem CID64644342
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name6-(2-methoxyethylsulfonyl)hexan-2-one
SMILESCOCCS(=O)(=O)CCCCC(C)=O
InChIInChI=1S/C9H18O4S/c1-9(10)5-3-4-7-14(11,12)8-6-13-2/h3-8H2,1-2H3
InChIKeyRVHHHTFIRCLNBW-UHFFFAOYSA-N
XLogP0.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.81
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-(2-methoxyethylsulfonyl)hexan-2-one?
The IUPAC name of 6-(2-methoxyethylsulfonyl)hexan-2-one (CID 64644342) is 6-(2-methoxyethylsulfonyl)hexan-2-one.
What is the SMILES notation for 6-(2-methoxyethylsulfonyl)hexan-2-one?
The canonical SMILES for 6-(2-methoxyethylsulfonyl)hexan-2-one is COCCS(=O)(=O)CCCCC(C)=O.
What is the InChIKey of 6-(2-methoxyethylsulfonyl)hexan-2-one?
The InChIKey is RVHHHTFIRCLNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-9(10)5-3-4-7-14(11,12)8-6-13-2/h3-8H2,1-2H3.
What are the key properties of 6-(2-methoxyethylsulfonyl)hexan-2-one?
6-(2-methoxyethylsulfonyl)hexan-2-one has a molecular weight of 222.31 g/mol, XLogP of 0.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethylsulfonyl)hexan-2-one is sourced from PubChem (CID 64644342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).