6-methylsulfonyl-1-(2,2,2-trifluoroethoxy)hexan-3-one

C9H15F3O4S — CID 103146865

IUPAC6-methylsulfonyl-1-(2,2,2-trifluoroethoxy)hexan-3-one
SMILESCS(=O)(=O)CCCC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-17(14,15)6-2-3-8(13)4-5-16-7-9(10,11)12/h2-7H2,1H3
InChIKeyXXKZTDZCSZROLI-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.35
Rot. Bonds8

About 6-methylsulfonyl-1-(2,2,2-trifluoroethoxy)hexan-3-one

6-methylsulfonyl-1-(2,2,2-trifluoroethoxy)hexan-3-one (PubChem CID 103146865) has the molecular formula C9H15F3O4S and a molecular weight of 276.28 g/mol. Its IUPAC name is 6-methylsulfonyl-1-(2,2,2-trifluoroethoxy)hexan-3-one.

Molecular Properties

Compound Name6-methylsulfonyl-1-(2,2,2-trifluoroethoxy)hexan-3-one
PubChem CID103146865
Molecular FormulaC9H15F3O4S
Molecular Weight276.28 g/mol
Exact Mass276.06
IUPAC Name6-methylsulfonyl-1-(2,2,2-trifluoroethoxy)hexan-3-one
SMILESCS(=O)(=O)CCCC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-17(14,15)6-2-3-8(13)4-5-16-7-9(10,11)12/h2-7H2,1H3
InChIKeyXXKZTDZCSZROLI-UHFFFAOYSA-N
XLogP1.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.35
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-methylsulfonyl-1-(2,2,2-trifluoroethoxy)hexan-3-one?
The IUPAC name of 6-methylsulfonyl-1-(2,2,2-trifluoroethoxy)hexan-3-one (CID 103146865) is 6-methylsulfonyl-1-(2,2,2-trifluoroethoxy)hexan-3-one.
What is the SMILES notation for 6-methylsulfonyl-1-(2,2,2-trifluoroethoxy)hexan-3-one?
The canonical SMILES for 6-methylsulfonyl-1-(2,2,2-trifluoroethoxy)hexan-3-one is CS(=O)(=O)CCCC(=O)CCOCC(F)(F)F.
What is the InChIKey of 6-methylsulfonyl-1-(2,2,2-trifluoroethoxy)hexan-3-one?
The InChIKey is XXKZTDZCSZROLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O4S/c1-17(14,15)6-2-3-8(13)4-5-16-7-9(10,11)12/h2-7H2,1H3.
What are the key properties of 6-methylsulfonyl-1-(2,2,2-trifluoroethoxy)hexan-3-one?
6-methylsulfonyl-1-(2,2,2-trifluoroethoxy)hexan-3-one has a molecular weight of 276.28 g/mol, XLogP of 1.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-1-(2,2,2-trifluoroethoxy)hexan-3-one is sourced from PubChem (CID 103146865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).