[dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C9H11F9O3S2 — CID 139974951

IUPAC[dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC=CCS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F9O3S2/c1-4-5-22(2,3)21-23(19,20)9(17,18)7(12,13)6(10,11)8(14,15)16/h4H,1,5H2,2-3H3
InChIKeyXWEVMWIFPRIELR-UHFFFAOYSA-N
MW402.30 g/mol
LogP3.92
Rot. Bonds7

About [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139974951) has the molecular formula C9H11F9O3S2 and a molecular weight of 402.30 g/mol. Its IUPAC name is [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID139974951
Molecular FormulaC9H11F9O3S2
Molecular Weight402.30 g/mol
Exact Mass402.00
IUPAC Name[dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC=CCS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F9O3S2/c1-4-5-22(2,3)21-23(19,20)9(17,18)7(12,13)6(10,11)8(14,15)16/h4H,1,5H2,2-3H3
InChIKeyXWEVMWIFPRIELR-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [dimethyl(prop-2-enyl)-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-Nonafluoro-4-(prop-1-ene-1-sulfonyl)butane
CID 71369456
[[(E)-4-[dimethyl(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]but-2-enyl]-dimethyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 15352515
Allyl-diethylsulfonium bis(trifluoromethylsulfonyl)imide
CID 132279728
[(E)-4-dimethylsulfoniobut-2-enyl]-dimethylsulfanium;bis(trifluoromethanesulfonate)
CID 176443521
3-(Trifluoromethanesulfonyl)prop-1-ene
CID 12598646
1,1,1,3,3,3-Hexafluoro-2-prop-2-enylsulfonylpropane
CID 13542549
1,2-Bis(trifluoromethylsulfonyl)buta-1,3-diene
CID 53964904
1,2-Bis(trifluoromethylsulfonyl)hexa-1,3,5-triene
CID 54197204
1-Ethylsulfonyl-4,4,5,5,5-pentafluoropent-1-ene
CID 57286604
1-(Trifluoromethylsulfonyl)but-2-ene
CID 85984478
3-[Bis(1-fluoroprop-2-enylsulfonyl)methylsulfonyl]-3-fluoroprop-1-ene
CID 87398507
(E)-1-(trifluoromethylsulfonyl)but-2-ene
CID 88293949

Frequently Asked Questions

What is the IUPAC name of [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139974951) is [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is C=CCS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is XWEVMWIFPRIELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F9O3S2/c1-4-5-22(2,3)21-23(19,20)9(17,18)7(12,13)6(10,11)8(14,15)16/h4H,1,5H2,2-3H3.
What are the key properties of [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 402.30 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139974951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).