1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate

C17H24F8O7S — CID 58776850

IUPAC1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCC(CC)COC(=O)C(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)SOOO
InChIInChI=1S/C17H24F8O7S/c1-3-5-6-10(4-2)8-29-13(27)11(33-32-31-28)7-12(26)30-9-15(20,21)17(24,25)16(22,23)14(18)19/h10-11,14,28H,3-9H2,1-2H3
InChIKeyBUHLOXKGIRNQNV-UHFFFAOYSA-N
MW524.42 g/mol
LogP5.29
Rot. Bonds17

About 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate

1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate (PubChem CID 58776850) has the molecular formula C17H24F8O7S and a molecular weight of 524.42 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate
PubChem CID58776850
Molecular FormulaC17H24F8O7S
Molecular Weight524.42 g/mol
Exact Mass524.11
IUPAC Name1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCC(CC)COC(=O)C(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)SOOO
InChIInChI=1S/C17H24F8O7S/c1-3-5-6-10(4-2)8-29-13(27)11(33-32-31-28)7-12(26)30-9-15(20,21)17(24,25)16(22,23)14(18)19/h10-11,14,28H,3-9H2,1-2H3
InChIKeyBUHLOXKGIRNQNV-UHFFFAOYSA-N
XLogP5.29
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.42
LogP ≤ 55.29
H-Bond Donors ≤ 51
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'}

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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
4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58798318
4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 58933328
bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58898969
sodium;1-(2-ethylhexoxy)-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173139828
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
CID 91741686
1-O-[2-(2-methoxyethyl)hexyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate
CID 91712861
diheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate
CID 18339445
4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783195
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719
4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate
CID 59991553

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate (CID 58776850) is 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate is CCCCC(CC)COC(=O)C(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)SOOO.
What is the InChIKey of 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate?
The InChIKey is BUHLOXKGIRNQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F8O7S/c1-3-5-6-10(4-2)8-29-13(27)11(33-32-31-28)7-12(26)30-9-15(20,21)17(24,25)16(22,23)14(18)19/h10-11,14,28H,3-9H2,1-2H3.
What are the key properties of 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate?
1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate has a molecular weight of 524.42 g/mol, XLogP of 5.29, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate is sourced from PubChem (CID 58776850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).