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

C25H30F18O7S — CID 58798300

IUPAC1-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
SMILESCCCCCCCCOC(=O)CC(SOOO)C(=O)OC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H30F18O7S/c1-3-4-5-6-7-8-11-47-16(44)12-15(51-50-49-46)17(45)48-14(9-10-18(26,27)20(30,31)22(34,35)24(38,39)40)13(2)19(28,29)21(32,33)23(36,37)25(41,42)43/h13-15,46H,3-12H2,1-2H3
InChIKeyXKEBKSLUQBTBIG-UHFFFAOYSA-N
MW816.54 g/mol
LogP9.98
Rot. Bonds23

About 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

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 (PubChem CID 58798300) has the molecular formula C25H30F18O7S and a molecular weight of 816.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID58798300
Molecular FormulaC25H30F18O7S
Molecular Weight816.54 g/mol
Exact Mass816.14
IUPAC Name1-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
SMILESCCCCCCCCOC(=O)CC(SOOO)C(=O)OC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H30F18O7S/c1-3-4-5-6-7-8-11-47-16(44)12-15(51-50-49-46)17(45)48-14(9-10-18(26,27)20(30,31)22(34,35)24(38,39)40)13(2)19(28,29)21(32,33)23(36,37)25(41,42)43/h13-15,46H,3-12H2,1-2H3
InChIKeyXKEBKSLUQBTBIG-UHFFFAOYSA-N
XLogP9.98
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.54
LogP ≤ 59.98
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 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 with MolForge

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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
4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783195
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 21057579
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
4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate
CID 59991553
4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58798318
heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate
CID 14195203
bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58898969
4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate
CID 59791310
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(trioxidanylsulfanyl)propanoate
CID 20783132
1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58776850

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCOC(=O)CC(SOOO)C(=O)OC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XKEBKSLUQBTBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F18O7S/c1-3-4-5-6-7-8-11-47-16(44)12-15(51-50-49-46)17(45)48-14(9-10-18(26,27)20(30,31)22(34,35)24(38,39)40)13(2)19(28,29)21(32,33)23(36,37)25(41,42)43/h13-15,46H,3-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 816.54 g/mol, XLogP of 9.98, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58798300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).