1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-8-methylsulfonyloctane

C9H8F12O2S — CID 23377173

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-8-methylsulfonyloctane
SMILESCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C9H8F12O2S/c1-24(22,23)3-2-5(12,13)7(16,17)9(20,21)8(18,19)6(14,15)4(10)11/h4H,2-3H2,1H3
InChIKeySSZBVYQEEYEYKW-UHFFFAOYSA-N
MW408.20 g/mol
LogP3.86
Rot. Bonds8

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-8-methylsulfonyloctane

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-8-methylsulfonyloctane (PubChem CID 23377173) has the molecular formula C9H8F12O2S and a molecular weight of 408.20 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-8-methylsulfonyloctane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-8-methylsulfonyloctane
PubChem CID23377173
Molecular FormulaC9H8F12O2S
Molecular Weight408.20 g/mol
Exact Mass408.01
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-8-methylsulfonyloctane
SMILESCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C9H8F12O2S/c1-24(22,23)3-2-5(12,13)7(16,17)9(20,21)8(18,19)6(14,15)4(10)11/h4H,2-3H2,1H3
InChIKeySSZBVYQEEYEYKW-UHFFFAOYSA-N
XLogP3.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Perfluorohexyl)ethane-1-sulfonate
CID 20734544
10-(Ethenesulfonyl)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane
CID 20397538
Sodium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate
CID 138396473
Potassium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate
CID 138396474
Lithium 5,5,6,6,7,7,8,8,8-nonafluorooctane-1-sulfonate
CID 138396475
2-(Perfluorooctyl)ethane-1-sulfonate
CID 20734545
1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-propylsulfonylpentane
CID 139597956
1-(Trifluoromethanesulfonyl)octane
CID 12598644
3-Iodo-1-(trifluoromethylsulfonyl)nonane
CID 11132820
11-Ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane
CID 123856276
Water 8,8,8-trifluorooctylmethylsulphoxide
CID 129664651
8,8,8-Trifluorooctyl methyl sulfoxide
CID 129664652

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-8-methylsulfonyloctane?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-8-methylsulfonyloctane (CID 23377173) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-8-methylsulfonyloctane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-8-methylsulfonyloctane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-8-methylsulfonyloctane is CS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-8-methylsulfonyloctane?
The InChIKey is SSZBVYQEEYEYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F12O2S/c1-24(22,23)3-2-5(12,13)7(16,17)9(20,21)8(18,19)6(14,15)4(10)11/h4H,2-3H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-8-methylsulfonyloctane?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-8-methylsulfonyloctane has a molecular weight of 408.20 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-8-methylsulfonyloctane is sourced from PubChem (CID 23377173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).