bis(triphenyl-λ4-sulfanyl) 2,2,3,3-tetrafluorobutanedioate

C40H30F4O4S2 — CID 87757189

IUPACbis(triphenyl-λ4-sulfanyl) 2,2,3,3-tetrafluorobutanedioate
SMILESO=C(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H30F4O4S2/c41-39(42,37(45)47-49(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)40(43,44)38(46)48-50(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H
InChIKeyJHLFACZYHVNBFE-UHFFFAOYSA-N
MW714.80 g/mol
LogP11.14
Rot. Bonds11

About bis(triphenyl-λ4-sulfanyl) 2,2,3,3-tetrafluorobutanedioate

bis(triphenyl-λ4-sulfanyl) 2,2,3,3-tetrafluorobutanedioate (PubChem CID 87757189) has the molecular formula C40H30F4O4S2 and a molecular weight of 714.80 g/mol. Its IUPAC name is bis(triphenyl-λ4-sulfanyl) 2,2,3,3-tetrafluorobutanedioate.

Molecular Properties

Compound Namebis(triphenyl-λ4-sulfanyl) 2,2,3,3-tetrafluorobutanedioate
PubChem CID87757189
Molecular FormulaC40H30F4O4S2
Molecular Weight714.80 g/mol
Exact Mass714.15
IUPAC Namebis(triphenyl-λ4-sulfanyl) 2,2,3,3-tetrafluorobutanedioate
SMILESO=C(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H30F4O4S2/c41-39(42,37(45)47-49(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)40(43,44)38(46)48-50(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H
InChIKeyJHLFACZYHVNBFE-UHFFFAOYSA-N
XLogP11.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.80
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(triphenyl-λ4-sulfanyl) 2,2,3,3-tetrafluorobutanedioate?
The IUPAC name of bis(triphenyl-λ4-sulfanyl) 2,2,3,3-tetrafluorobutanedioate (CID 87757189) is bis(triphenyl-λ4-sulfanyl) 2,2,3,3-tetrafluorobutanedioate.
What is the SMILES notation for bis(triphenyl-λ4-sulfanyl) 2,2,3,3-tetrafluorobutanedioate?
The canonical SMILES for bis(triphenyl-λ4-sulfanyl) 2,2,3,3-tetrafluorobutanedioate is O=C(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(triphenyl-λ4-sulfanyl) 2,2,3,3-tetrafluorobutanedioate?
The InChIKey is JHLFACZYHVNBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F4O4S2/c41-39(42,37(45)47-49(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)40(43,44)38(46)48-50(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H.
What are the key properties of bis(triphenyl-λ4-sulfanyl) 2,2,3,3-tetrafluorobutanedioate?
bis(triphenyl-λ4-sulfanyl) 2,2,3,3-tetrafluorobutanedioate has a molecular weight of 714.80 g/mol, XLogP of 11.14, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(triphenyl-λ4-sulfanyl) 2,2,3,3-tetrafluorobutanedioate is sourced from PubChem (CID 87757189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).