lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate

C20H28F9LiO7S — CID 20783178

IUPAClithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
SMILESCCCCCCCCCCOC(=O)CC(SOO[O-])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Li+]
InChIInChI=1S/C20H29F9O7S.Li/c1-2-3-4-5-6-7-8-9-11-33-15(30)13-14(37-36-35-32)16(31)34-12-10-17(21,22)18(23,24)19(25,26)20(27,28)29;/h14,32H,2-13H2,1H3;/q;+1/p-1
InChIKeyKSVOVOIZGZUNCI-UHFFFAOYSA-M
MW590.43 g/mol
LogP2.71
Rot. Bonds20

About lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate

lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate (PubChem CID 20783178) has the molecular formula C20H28F9LiO7S and a molecular weight of 590.43 g/mol. Its IUPAC name is lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate.

Molecular Properties

Compound Namelithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
PubChem CID20783178
Molecular FormulaC20H28F9LiO7S
Molecular Weight590.43 g/mol
Exact Mass590.16
IUPAC Namelithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
SMILESCCCCCCCCCCOC(=O)CC(SOO[O-])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Li+]
InChIInChI=1S/C20H29F9O7S.Li/c1-2-3-4-5-6-7-8-9-11-33-15(30)13-14(37-36-35-32)16(31)34-12-10-17(21,22)18(23,24)19(25,26)20(27,28)29;/h14,32H,2-13H2,1H3;/q;+1/p-1
InChIKeyKSVOVOIZGZUNCI-UHFFFAOYSA-M
XLogP2.71
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.43
LogP ≤ 52.71
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 lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate with MolForge

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Related Compounds

sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate
CID 20783125
lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 23574208
4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783195
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
4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 58933328
4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58798318
sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate
CID 22892681
1-O-(1,1,1,2,2,3,3,4,4,9,9,10,10,11,11,12,12,12-octadecafluoro-5-methyldodecan-6-yl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 58798300
4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate
CID 59991553
sodium bis(7,7,8,8,9,9,10,10,10-nonafluorodecyl) 2-(oxidoperoxysulfanylmethyl)butanedioate
CID 20768677
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 21057579
1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783128

Frequently Asked Questions

What is the IUPAC name of lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate?
The IUPAC name of lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate (CID 20783178) is lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate.
What is the SMILES notation for lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate?
The canonical SMILES for lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate is CCCCCCCCCCOC(=O)CC(SOO[O-])C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Li+].
What is the InChIKey of lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate?
The InChIKey is KSVOVOIZGZUNCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F9O7S.Li/c1-2-3-4-5-6-7-8-9-11-33-15(30)13-14(37-36-35-32)16(31)34-12-10-17(21,22)18(23,24)19(25,26)20(27,28)29;/h14,32H,2-13H2,1H3;/q;+1/p-1.
What are the key properties of lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate?
lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate has a molecular weight of 590.43 g/mol, XLogP of 2.71, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate is sourced from PubChem (CID 20783178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).