5-methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one

C9H14F4O4S — CID 103473673

IUPAC5-methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one
SMILESCS(=O)(=O)CCCC(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C9H14F4O4S/c1-18(15,16)4-2-3-7(14)5-17-6-9(12,13)8(10)11/h8H,2-6H2,1H3
InChIKeyFLVKJHIBXHIFHA-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.30
Rot. Bonds9

About 5-methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one

5-methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one (PubChem CID 103473673) has the molecular formula C9H14F4O4S and a molecular weight of 294.27 g/mol. Its IUPAC name is 5-methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one.

Molecular Properties

Compound Name5-methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one
PubChem CID103473673
Molecular FormulaC9H14F4O4S
Molecular Weight294.27 g/mol
Exact Mass294.05
IUPAC Name5-methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one
SMILESCS(=O)(=O)CCCC(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C9H14F4O4S/c1-18(15,16)4-2-3-7(14)5-17-6-9(12,13)8(10)11/h8H,2-6H2,1H3
InChIKeyFLVKJHIBXHIFHA-UHFFFAOYSA-N
XLogP1.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one
CID 103213958
5-Ethylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-one
CID 103214136
5-Ethylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one
CID 103473833
1-Methoxy-5-methylsulfonylpentan-2-one
CID 62319821
5-Methylsulfonyl-1-propoxypentan-2-one
CID 63192566
5-Ethylsulfonyl-1-propoxypentan-2-one
CID 65097748
1-Ethoxy-5-methylsulfonylpentan-2-one
CID 65668237
1-Ethoxy-5-ethylsulfonylpentan-2-one
CID 65668469
5-Methylsulfonyl-1-propan-2-yloxypentan-2-one
CID 105084307

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one?
The IUPAC name of 5-methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one (CID 103473673) is 5-methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one.
What is the SMILES notation for 5-methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one?
The canonical SMILES for 5-methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one is CS(=O)(=O)CCCC(=O)COCC(F)(F)C(F)F.
What is the InChIKey of 5-methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one?
The InChIKey is FLVKJHIBXHIFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F4O4S/c1-18(15,16)4-2-3-7(14)5-17-6-9(12,13)8(10)11/h8H,2-6H2,1H3.
What are the key properties of 5-methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one?
5-methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one has a molecular weight of 294.27 g/mol, XLogP of 1.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1-(2,2,3,3-tetrafluoropropoxy)pentan-2-one is sourced from PubChem (CID 103473673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).