bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate

C16H14F16O7S — CID 58898969

IUPACbis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
SMILESO=C(CC(SOOO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H14F16O7S/c17-9(18)13(25,26)15(29,30)11(21,22)1-3-36-7(33)5-6(40-39-38-35)8(34)37-4-2-12(23,24)16(31,32)14(27,28)10(19)20/h6,9-10,35H,1-5H2
InChIKeyJMFMQWDGXWEHRR-UHFFFAOYSA-N
MW654.32 g/mol
LogP6.02
Rot. Bonds18

About bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate

bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate (PubChem CID 58898969) has the molecular formula C16H14F16O7S and a molecular weight of 654.32 g/mol. Its IUPAC name is bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate.

Molecular Properties

Compound Namebis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
PubChem CID58898969
Molecular FormulaC16H14F16O7S
Molecular Weight654.32 g/mol
Exact Mass654.02
IUPAC Namebis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
SMILESO=C(CC(SOOO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H14F16O7S/c17-9(18)13(25,26)15(29,30)11(21,22)1-3-36-7(33)5-6(40-39-38-35)8(34)37-4-2-12(23,24)16(31,32)14(27,28)10(19)20/h6,9-10,35H,1-5H2
InChIKeyJMFMQWDGXWEHRR-UHFFFAOYSA-N
XLogP6.02
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.32
LogP ≤ 56.02
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 bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate?
The IUPAC name of bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate (CID 58898969) is bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate.
What is the SMILES notation for bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate?
The canonical SMILES for bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate is O=C(CC(SOOO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate?
The InChIKey is JMFMQWDGXWEHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F16O7S/c17-9(18)13(25,26)15(29,30)11(21,22)1-3-36-7(33)5-6(40-39-38-35)8(34)37-4-2-12(23,24)16(31,32)14(27,28)10(19)20/h6,9-10,35H,1-5H2.
What are the key properties of bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate?
bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate has a molecular weight of 654.32 g/mol, XLogP of 6.02, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate is sourced from PubChem (CID 58898969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).