1,1,1,2,2-pentafluoro-5-(2-methoxyethylsulfonyl)hexane

C9H15F5O3S — CID 89049886

IUPAC1,1,1,2,2-pentafluoro-5-(2-methoxyethylsulfonyl)hexane
SMILESCOCCS(=O)(=O)C(C)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H15F5O3S/c1-7(18(15,16)6-5-17-2)3-4-8(10,11)9(12,13)14/h7H,3-6H2,1-2H3
InChIKeyYCHKRHRVRBZWEZ-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.41
Rot. Bonds7

About 1,1,1,2,2-pentafluoro-5-(2-methoxyethylsulfonyl)hexane

1,1,1,2,2-pentafluoro-5-(2-methoxyethylsulfonyl)hexane (PubChem CID 89049886) has the molecular formula C9H15F5O3S and a molecular weight of 298.27 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-5-(2-methoxyethylsulfonyl)hexane.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-5-(2-methoxyethylsulfonyl)hexane
PubChem CID89049886
Molecular FormulaC9H15F5O3S
Molecular Weight298.27 g/mol
Exact Mass298.07
IUPAC Name1,1,1,2,2-pentafluoro-5-(2-methoxyethylsulfonyl)hexane
SMILESCOCCS(=O)(=O)C(C)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H15F5O3S/c1-7(18(15,16)6-5-17-2)3-4-8(10,11)9(12,13)14/h7H,3-6H2,1-2H3
InChIKeyYCHKRHRVRBZWEZ-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentafluoro-5-(2-methoxyethylsulfonyl)hexane?
The IUPAC name of 1,1,1,2,2-pentafluoro-5-(2-methoxyethylsulfonyl)hexane (CID 89049886) is 1,1,1,2,2-pentafluoro-5-(2-methoxyethylsulfonyl)hexane.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-5-(2-methoxyethylsulfonyl)hexane?
The canonical SMILES for 1,1,1,2,2-pentafluoro-5-(2-methoxyethylsulfonyl)hexane is COCCS(=O)(=O)C(C)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoro-5-(2-methoxyethylsulfonyl)hexane?
The InChIKey is YCHKRHRVRBZWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F5O3S/c1-7(18(15,16)6-5-17-2)3-4-8(10,11)9(12,13)14/h7H,3-6H2,1-2H3.
What are the key properties of 1,1,1,2,2-pentafluoro-5-(2-methoxyethylsulfonyl)hexane?
1,1,1,2,2-pentafluoro-5-(2-methoxyethylsulfonyl)hexane has a molecular weight of 298.27 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoro-5-(2-methoxyethylsulfonyl)hexane is sourced from PubChem (CID 89049886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).