1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane

C9H5F13O2S — CID 11531931

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane
SMILESC/C=C/S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F13O2S/c1-2-3-25(23,24)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h2-3H,1H3/b3-2+
InChIKeyUKZZLEPPYUSANN-NSCUHMNNSA-N
MW424.18 g/mol
LogP4.63
Rot. Bonds6

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane (PubChem CID 11531931) has the molecular formula C9H5F13O2S and a molecular weight of 424.18 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane
PubChem CID11531931
Molecular FormulaC9H5F13O2S
Molecular Weight424.18 g/mol
Exact Mass423.98
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane
SMILESC/C=C/S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F13O2S/c1-2-3-25(23,24)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h2-3H,1H3/b3-2+
InChIKeyUKZZLEPPYUSANN-NSCUHMNNSA-N
XLogP4.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.18
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane 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
1-Ethylsulfonyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene
CID 56605515
7-(Trifluoromethylsulfonyl)oct-1-ene
CID 87831649
[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
[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-Difluoroethylsulfonyl)-3,3,3-trifluoroprop-1-ene
CID 173872870
Hexane, 1-(ethenylsulfonyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-
CID 11464006
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 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane (CID 11531931) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane is C/C=C/S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane?
The InChIKey is UKZZLEPPYUSANN-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H5F13O2S/c1-2-3-25(23,24)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h2-3H,1H3/b3-2+.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane has a molecular weight of 424.18 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-[(E)-prop-1-enyl]sulfonylhexane is sourced from PubChem (CID 11531931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).