sodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate

C18H17F16NaO7S — CID 58883987

IUPACsodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate
SMILESO=C(CC(CCSOO[O-])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F.[Na+]
InChIInChI=1S/C18H18F16O7S.Na/c19-11(20)15(27,28)17(31,32)13(23,24)2-4-38-9(35)7-8(1-6-42-41-40-37)10(36)39-5-3-14(25,26)18(33,34)16(29,30)12(21)22;/h8,11-12,37H,1-7H2;/q;+1/p-1
InChIKeyCJKQGIPYFCPSDK-UHFFFAOYSA-M
MW704.35 g/mol
LogP2.47
Rot. Bonds20

About sodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate

sodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate (PubChem CID 58883987) has the molecular formula C18H17F16NaO7S and a molecular weight of 704.35 g/mol. Its IUPAC name is sodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate.

Molecular Properties

Compound Namesodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate
PubChem CID58883987
Molecular FormulaC18H17F16NaO7S
Molecular Weight704.35 g/mol
Exact Mass704.03
IUPAC Namesodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate
SMILESO=C(CC(CCSOO[O-])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F.[Na+]
InChIInChI=1S/C18H18F16O7S.Na/c19-11(20)15(27,28)17(31,32)13(23,24)2-4-38-9(35)7-8(1-6-42-41-40-37)10(36)39-5-3-14(25,26)18(33,34)16(29,30)12(21)22;/h8,11-12,37H,1-7H2;/q;+1/p-1
InChIKeyCJKQGIPYFCPSDK-UHFFFAOYSA-M
XLogP2.47
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 sodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate with MolForge

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Related Compounds

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 bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate
CID 20768677
bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58898969
[1,5-bis(3,3,4,4,5,5,6,6-octafluorohexoxy)-1,5-dioxopentan-2-yl]-trimethylazanium
CID 20783134
lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 23574208
1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecoxy)-1,4-dioxobutane-2-sulfonic acid
CID 101241194
4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 58933328
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate
CID 139714172
sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate
CID 20783125
4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate
CID 21049974
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
lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 20783178

Frequently Asked Questions

What is the IUPAC name of sodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate?
The IUPAC name of sodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate (CID 58883987) is sodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate.
What is the SMILES notation for sodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate?
The canonical SMILES for sodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate is O=C(CC(CCSOO[O-])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F.[Na+].
What is the InChIKey of sodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate?
The InChIKey is CJKQGIPYFCPSDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18F16O7S.Na/c19-11(20)15(27,28)17(31,32)13(23,24)2-4-38-9(35)7-8(1-6-42-41-40-37)10(36)39-5-3-14(25,26)18(33,34)16(29,30)12(21)22;/h8,11-12,37H,1-7H2;/q;+1/p-1.
What are the key properties of sodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate?
sodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate has a molecular weight of 704.35 g/mol, XLogP of 2.47, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(2-oxidoperoxysulfanylethyl)butanedioate is sourced from PubChem (CID 58883987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).