[dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C13H11F17O3S2 — CID 139975084

IUPAC[dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESC=CCS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F17O3S2/c1-4-5-34(2,3)33-35(31,32)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h4H,1,5H2,2-3H3
InChIKeyCGUZDGZVQDFBCT-UHFFFAOYSA-N
MW602.33 g/mol
LogP6.46
Rot. Bonds11

About [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

[dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 139975084) has the molecular formula C13H11F17O3S2 and a molecular weight of 602.33 g/mol. Its IUPAC name is [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name[dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID139975084
Molecular FormulaC13H11F17O3S2
Molecular Weight602.33 g/mol
Exact Mass601.99
IUPAC Name[dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESC=CCS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F17O3S2/c1-4-5-34(2,3)33-35(31,32)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h4H,1,5H2,2-3H3
InChIKeyCGUZDGZVQDFBCT-UHFFFAOYSA-N
XLogP6.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.33
LogP ≤ 56.46
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] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate with MolForge

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Related Compounds

1-Ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene
CID 56617655
1-Ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododec-1-ene
CID 56624975
[Dimethyl(prop-2-enyl)-lambda4-sulfanyl] 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 139974933
[Dimethyl(prop-2-enyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139974951
[Dimethyl(prop-2-enyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate
CID 139975003
Prop-2-enylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139975041
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane
CID 11531931
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-prop-2-enylsulfonyloctane
CID 101027579
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluoro-10-prop-2-enylsulfonyldecane
CID 101027580

Frequently Asked Questions

What is the IUPAC name of [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 139975084) is [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is C=CCS(C)(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is CGUZDGZVQDFBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F17O3S2/c1-4-5-34(2,3)33-35(31,32)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h4H,1,5H2,2-3H3.
What are the key properties of [dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
[dimethyl(prop-2-enyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 602.33 g/mol, XLogP of 6.46, 11 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] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 139975084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).