4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate

C18H26F8O7S — CID 58933328

IUPAC4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCCCCCOC(=O)C(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F)SOOO
InChIInChI=1S/C18H26F8O7S/c1-2-3-4-5-6-7-9-31-14(28)12(34-33-32-29)11-13(27)30-10-8-16(21,22)18(25,26)17(23,24)15(19)20/h12,15,29H,2-11H2,1H3
InChIKeyQJLNANSABDCYHF-UHFFFAOYSA-N
MW538.45 g/mol
LogP5.82
Rot. Bonds19

About 4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate

4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate (PubChem CID 58933328) has the molecular formula C18H26F8O7S and a molecular weight of 538.45 g/mol. Its IUPAC name is 4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate.

Molecular Properties

Compound Name4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate
PubChem CID58933328
Molecular FormulaC18H26F8O7S
Molecular Weight538.45 g/mol
Exact Mass538.13
IUPAC Name4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCCCCCOC(=O)C(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F)SOOO
InChIInChI=1S/C18H26F8O7S/c1-2-3-4-5-6-7-9-31-14(28)12(34-33-32-29)11-13(27)30-10-8-16(21,22)18(25,26)17(23,24)15(19)20/h12,15,29H,2-11H2,1H3
InChIKeyQJLNANSABDCYHF-UHFFFAOYSA-N
XLogP5.82
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 55.82
H-Bond Donors ≤ 51
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 4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate with MolForge

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Related Compounds

1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 21057579
bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58898969
4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783195
4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate
CID 59991553
sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate
CID 20783125
lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 20783178
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
1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58776850
4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate
CID 59791310
4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58798318
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
CID 91741686
4-O-[3,3,4,5,5,6,6-heptafluoro-4-(1,1,2,2-tetrafluoroethyl)hexyl] 1-O-hexyl 2-ethylbutanedioate
CID 21049974

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate?
The IUPAC name of 4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate (CID 58933328) is 4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate.
What is the SMILES notation for 4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate?
The canonical SMILES for 4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate is CCCCCCCCOC(=O)C(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F)SOOO.
What is the InChIKey of 4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate?
The InChIKey is QJLNANSABDCYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F8O7S/c1-2-3-4-5-6-7-9-31-14(28)12(34-33-32-29)11-13(27)30-10-8-16(21,22)18(25,26)17(23,24)15(19)20/h12,15,29H,2-11H2,1H3.
What are the key properties of 4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate?
4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate has a molecular weight of 538.45 g/mol, XLogP of 5.82, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate is sourced from PubChem (CID 58933328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).