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

C17H24F8O7S — CID 21057579

IUPAC1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCCCCCOC(=O)CC(SOOO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H24F8O7S/c1-2-3-4-5-6-7-8-29-12(26)9-11(33-32-31-28)13(27)30-10-15(20,21)17(24,25)16(22,23)14(18)19/h11,14,28H,2-10H2,1H3
InChIKeyUYEUGNWGAZSDMD-UHFFFAOYSA-N
MW524.42 g/mol
LogP5.43
Rot. Bonds18

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

1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate (PubChem CID 21057579) has the molecular formula C17H24F8O7S and a molecular weight of 524.42 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate
PubChem CID21057579
Molecular FormulaC17H24F8O7S
Molecular Weight524.42 g/mol
Exact Mass524.11
IUPAC Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCCCCCOC(=O)CC(SOOO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C17H24F8O7S/c1-2-3-4-5-6-7-8-29-12(26)9-11(33-32-31-28)13(27)30-10-15(20,21)17(24,25)16(22,23)14(18)19/h11,14,28H,2-10H2,1H3
InChIKeyUYEUGNWGAZSDMD-UHFFFAOYSA-N
XLogP5.43
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.42
LogP ≤ 55.43
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'}

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Related Compounds

4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 58933328
1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58776850
4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate
CID 59991553
4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783195
bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58898969
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
CID 91741686
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
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-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate
CID 59791310
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate
CID 91693711

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate?
The IUPAC name of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate (CID 21057579) is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate?
The canonical SMILES for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate is CCCCCCCCOC(=O)CC(SOOO)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate?
The InChIKey is UYEUGNWGAZSDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F8O7S/c1-2-3-4-5-6-7-8-29-12(26)9-11(33-32-31-28)13(27)30-10-15(20,21)17(24,25)16(22,23)14(18)19/h11,14,28H,2-10H2,1H3.
What are the key properties of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate?
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate has a molecular weight of 524.42 g/mol, XLogP of 5.43, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate is sourced from PubChem (CID 21057579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).