4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate

C14H16F10O7S — CID 59488992

IUPAC4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate
SMILESCC(OC(=O)CC(SOOO)C(=O)OCCC(F)C(F)(F)C(F)F)C(F)C(F)(F)C(F)F
InChIInChI=1S/C14H16F10O7S/c1-5(9(16)14(23,24)12(19)20)29-8(25)4-6(32-31-30-27)10(26)28-3-2-7(15)13(21,22)11(17)18/h5-7,9,11-12,27H,2-4H2,1H3
InChIKeyHKHJMBONZDDFIZ-UHFFFAOYSA-N
MW518.32 g/mol
LogP4.16
Rot. Bonds15

About 4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate

4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate (PubChem CID 59488992) has the molecular formula C14H16F10O7S and a molecular weight of 518.32 g/mol. Its IUPAC name is 4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate.

Molecular Properties

Compound Name4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate
PubChem CID59488992
Molecular FormulaC14H16F10O7S
Molecular Weight518.32 g/mol
Exact Mass518.05
IUPAC Name4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate
SMILESCC(OC(=O)CC(SOOO)C(=O)OCCC(F)C(F)(F)C(F)F)C(F)C(F)(F)C(F)F
InChIInChI=1S/C14H16F10O7S/c1-5(9(16)14(23,24)12(19)20)29-8(25)4-6(32-31-30-27)10(26)28-3-2-7(15)13(21,22)11(17)18/h5-7,9,11-12,27H,2-4H2,1H3
InChIKeyHKHJMBONZDDFIZ-UHFFFAOYSA-N
XLogP4.16
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.32
LogP ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of 4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate?
The IUPAC name of 4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate (CID 59488992) is 4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate.
What is the SMILES notation for 4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate?
The canonical SMILES for 4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate is CC(OC(=O)CC(SOOO)C(=O)OCCC(F)C(F)(F)C(F)F)C(F)C(F)(F)C(F)F.
What is the InChIKey of 4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate?
The InChIKey is HKHJMBONZDDFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F10O7S/c1-5(9(16)14(23,24)12(19)20)29-8(25)4-6(32-31-30-27)10(26)28-3-2-7(15)13(21,22)11(17)18/h5-7,9,11-12,27H,2-4H2,1H3.
What are the key properties of 4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate?
4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate has a molecular weight of 518.32 g/mol, XLogP of 4.16, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate is sourced from PubChem (CID 59488992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).