lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate

C16H11F18LiO7S — CID 23574208

IUPAClithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
SMILESO=C(CC(SOO[O-])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Li+]
InChIInChI=1S/C16H12F18O7S.Li/c17-9(18,11(21,22)13(25,26)15(29,30)31)1-3-38-7(35)5-6(42-41-40-37)8(36)39-4-2-10(19,20)12(23,24)14(27,28)16(32,33)34;/h6,37H,1-5H2;/q;+1/p-1
InChIKeyHPYBHZWQEDDQFI-UHFFFAOYSA-M
MW696.23 g/mol
LogP2.42
Rot. Bonds16

About lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate

lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate (PubChem CID 23574208) has the molecular formula C16H11F18LiO7S and a molecular weight of 696.23 g/mol. Its IUPAC name is lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate.

Molecular Properties

Compound Namelithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
PubChem CID23574208
Molecular FormulaC16H11F18LiO7S
Molecular Weight696.23 g/mol
Exact Mass696.01
IUPAC Namelithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
SMILESO=C(CC(SOO[O-])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Li+]
InChIInChI=1S/C16H12F18O7S.Li/c17-9(18,11(21,22)13(25,26)15(29,30)31)1-3-38-7(35)5-6(42-41-40-37)8(36)39-4-2-10(19,20)12(23,24)14(27,28)16(32,33)34;/h6,37H,1-5H2;/q;+1/p-1
InChIKeyHPYBHZWQEDDQFI-UHFFFAOYSA-M
XLogP2.42
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate with MolForge

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Related Compounds

lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 20783178
sodium 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 23600019
sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate
CID 20783125
1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783128
4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58798318
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate
CID 86219112
bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58898969
sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate
CID 101434204
sodium;bis(2-fluoroethyl) 2-oxidoperoxysulfanylbutanedioate;methane;dihydrofluoride
CID 157153631
sodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate
CID 20768677
1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid
CID 54539072
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269

Frequently Asked Questions

What is the IUPAC name of lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate?
The IUPAC name of lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate (CID 23574208) is lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate.
What is the SMILES notation for lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate?
The canonical SMILES for lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate is O=C(CC(SOO[O-])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Li+].
What is the InChIKey of lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate?
The InChIKey is HPYBHZWQEDDQFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12F18O7S.Li/c17-9(18,11(21,22)13(25,26)15(29,30)31)1-3-38-7(35)5-6(42-41-40-37)8(36)39-4-2-10(19,20)12(23,24)14(27,28)16(32,33)34;/h6,37H,1-5H2;/q;+1/p-1.
What are the key properties of lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate?
lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate has a molecular weight of 696.23 g/mol, XLogP of 2.42, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate is sourced from PubChem (CID 23574208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).