(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate

C27H24F4O4S2 — CID 87402851

IUPAC(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
SMILESO=C1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H24F4O4S2/c28-26(29,24-17-19-16-23(24)25(32)18-19)27(30,31)37(33,34)35-36(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,19,23-24H,16-18H2
InChIKeyYBXUHXFTRCLSDV-UHFFFAOYSA-N
MW552.61 g/mol
LogP7.07
Rot. Bonds8

About (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate

(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate (PubChem CID 87402851) has the molecular formula C27H24F4O4S2 and a molecular weight of 552.61 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
PubChem CID87402851
Molecular FormulaC27H24F4O4S2
Molecular Weight552.61 g/mol
Exact Mass552.11
IUPAC Name(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
SMILESO=C1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H24F4O4S2/c28-26(29,24-17-19-16-23(24)25(32)18-19)27(30,31)37(33,34)35-36(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,19,23-24H,16-18H2
InChIKeyYBXUHXFTRCLSDV-UHFFFAOYSA-N
XLogP7.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 57.07
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 (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The IUPAC name of (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate (CID 87402851) is (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate is O=C1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The InChIKey is YBXUHXFTRCLSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4O4S2/c28-26(29,24-17-19-16-23(24)25(32)18-19)27(30,31)37(33,34)35-36(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,19,23-24H,16-18H2.
What are the key properties of (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate has a molecular weight of 552.61 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate is sourced from PubChem (CID 87402851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).