(ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C14H23F9O3S2 — CID 141102572

IUPAC(ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCS(C)(CC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H23F9O3S2/c1-4-6-7-8-9-10-27(3,5-2)26-28(24,25)14(22,23)12(17,18)11(15,16)13(19,20)21/h4-10H2,1-3H3
InChIKeyFWJZQLAFSOMULV-UHFFFAOYSA-N
MW474.45 g/mol
LogP6.10
Rot. Bonds12

About (ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 141102572) has the molecular formula C14H23F9O3S2 and a molecular weight of 474.45 g/mol. Its IUPAC name is (ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID141102572
Molecular FormulaC14H23F9O3S2
Molecular Weight474.45 g/mol
Exact Mass474.09
IUPAC Name(ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCS(C)(CC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H23F9O3S2/c1-4-6-7-8-9-10-27(3,5-2)26-28(24,25)14(22,23)12(17,18)11(15,16)13(19,20)21/h4-10H2,1-3H3
InChIKeyFWJZQLAFSOMULV-UHFFFAOYSA-N
XLogP6.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5-Undecafluoro-5-propylsulfonylpentane
CID 139597956
1-(Trifluoromethanesulfonyl)octane
CID 12598644
11-Ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane
CID 123856276
[Dimethyl(octyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 134928425
Dimethyl(octyl)sulfanium;trifluoromethanesulfonate
CID 176443353
1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]methanesulfonamide
CID 12064835
5-Butylsulfonyl-1,1,1,2,2-pentafluoropentane
CID 17869462
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-8-propylsulfonyloctane
CID 18415623
1-(4,4,5,5,5-Pentafluoropentylsulfinyl)nonane
CID 19799167
1,1-Bis(trifluoromethylsulfonyl)octadecane
CID 20471421
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;thiolan-1-ium
CID 22235138
1,1-Bis(trifluoromethylsulfonyl)octane
CID 23237357

Frequently Asked Questions

What is the IUPAC name of (ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 141102572) is (ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCCCS(C)(CC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is FWJZQLAFSOMULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F9O3S2/c1-4-6-7-8-9-10-27(3,5-2)26-28(24,25)14(22,23)12(17,18)11(15,16)13(19,20)21/h4-10H2,1-3H3.
What are the key properties of (ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 474.45 g/mol, XLogP of 6.10, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (ethyl-heptyl-methyl-λ4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 141102572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).