prop-2-enylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C11H5F17O3S2 — CID 139975041

IUPACprop-2-enylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESC=CCSOS(=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/C11H5F17O3S2/c1-2-3-32-31-33(29,30)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H,1,3H2
InChIKeyQOODFJGUESOADS-UHFFFAOYSA-N
MW572.26 g/mol
LogP6.13
Rot. Bonds11

About prop-2-enylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

prop-2-enylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 139975041) has the molecular formula C11H5F17O3S2 and a molecular weight of 572.26 g/mol. Its IUPAC name is prop-2-enylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Nameprop-2-enylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID139975041
Molecular FormulaC11H5F17O3S2
Molecular Weight572.26 g/mol
Exact Mass571.94
IUPAC Nameprop-2-enylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESC=CCSOS(=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/C11H5F17O3S2/c1-2-3-32-31-33(29,30)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H,1,3H2
InChIKeyQOODFJGUESOADS-UHFFFAOYSA-N
XLogP6.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.26
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Prop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 139974888
Prop-2-enylsulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139974923
Prop-2-enylsulfanyl 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate
CID 139974983
[Dimethyl(prop-2-enyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139975084
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 prop-2-enylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of 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) is prop-2-enylsulfanyl 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 prop-2-enylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for prop-2-enylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is C=CCSOS(=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 prop-2-enylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is QOODFJGUESOADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F17O3S2/c1-2-3-32-31-33(29,30)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H,1,3H2.
What are the key properties of prop-2-enylsulfanyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
prop-2-enylsulfanyl 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 572.26 g/mol, XLogP of 6.13, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enylsulfanyl 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 139975041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).