1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-one

C9H16F2O4S — CID 103147159

IUPAC1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-one
SMILESCS(=O)(=O)CCCC(=O)CCOCC(F)F
InChIInChI=1S/C9H16F2O4S/c1-16(13,14)6-2-3-8(12)4-5-15-7-9(10)11/h9H,2-7H2,1H3
InChIKeyXQWZLMNTGMJLMO-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.05
Rot. Bonds9

About 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-one

1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-one (PubChem CID 103147159) has the molecular formula C9H16F2O4S and a molecular weight of 258.29 g/mol. Its IUPAC name is 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-one.

Molecular Properties

Compound Name1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-one
PubChem CID103147159
Molecular FormulaC9H16F2O4S
Molecular Weight258.29 g/mol
Exact Mass258.07
IUPAC Name1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-one
SMILESCS(=O)(=O)CCCC(=O)CCOCC(F)F
InChIInChI=1S/C9H16F2O4S/c1-16(13,14)6-2-3-8(12)4-5-15-7-9(10)11/h9H,2-7H2,1H3
InChIKeyXQWZLMNTGMJLMO-UHFFFAOYSA-N
XLogP1.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.05
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 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-one?
The IUPAC name of 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-one (CID 103147159) is 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-one.
What is the SMILES notation for 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-one?
The canonical SMILES for 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-one is CS(=O)(=O)CCCC(=O)CCOCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-one?
The InChIKey is XQWZLMNTGMJLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O4S/c1-16(13,14)6-2-3-8(12)4-5-15-7-9(10)11/h9H,2-7H2,1H3.
What are the key properties of 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-one?
1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-one has a molecular weight of 258.29 g/mol, XLogP of 1.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethoxy)-6-methylsulfonylhexan-3-one is sourced from PubChem (CID 103147159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).