1,1,2,2-tetrafluoro-2-phenylsulfanyl-N-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)sulfonylethanesulfonamide

C16H11F8NO4S4 — CID 87462835

IUPAC1,1,2,2-tetrafluoro-2-phenylsulfanyl-N-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)sulfonylethanesulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)Sc1ccccc1)C(F)(F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C16H11F8NO4S4/c17-13(18,30-11-7-3-1-4-8-11)15(21,22)32(26,27)25-33(28,29)16(23,24)14(19,20)31-12-9-5-2-6-10-12/h1-10,25H
InChIKeyOGRDMXJVDMWUQO-UHFFFAOYSA-N
MW561.52 g/mol
LogP5.19
Rot. Bonds10

About 1,1,2,2-tetrafluoro-2-phenylsulfanyl-N-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)sulfonylethanesulfonamide

1,1,2,2-tetrafluoro-2-phenylsulfanyl-N-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)sulfonylethanesulfonamide (PubChem CID 87462835) has the molecular formula C16H11F8NO4S4 and a molecular weight of 561.52 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-phenylsulfanyl-N-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)sulfonylethanesulfonamide.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-phenylsulfanyl-N-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)sulfonylethanesulfonamide
PubChem CID87462835
Molecular FormulaC16H11F8NO4S4
Molecular Weight561.52 g/mol
Exact Mass560.94
IUPAC Name1,1,2,2-tetrafluoro-2-phenylsulfanyl-N-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)sulfonylethanesulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)Sc1ccccc1)C(F)(F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C16H11F8NO4S4/c17-13(18,30-11-7-3-1-4-8-11)15(21,22)32(26,27)25-33(28,29)16(23,24)14(19,20)31-12-9-5-2-6-10-12/h1-10,25H
InChIKeyOGRDMXJVDMWUQO-UHFFFAOYSA-N
XLogP5.19
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1,1,2,2-tetrafluoro-2-phenylsulfanyl-N-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)sulfonylethanesulfonamide?
The IUPAC name of 1,1,2,2-tetrafluoro-2-phenylsulfanyl-N-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)sulfonylethanesulfonamide (CID 87462835) is 1,1,2,2-tetrafluoro-2-phenylsulfanyl-N-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)sulfonylethanesulfonamide.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-phenylsulfanyl-N-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)sulfonylethanesulfonamide?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-phenylsulfanyl-N-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)sulfonylethanesulfonamide is O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)Sc1ccccc1)C(F)(F)C(F)(F)Sc1ccccc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-phenylsulfanyl-N-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)sulfonylethanesulfonamide?
The InChIKey is OGRDMXJVDMWUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F8NO4S4/c17-13(18,30-11-7-3-1-4-8-11)15(21,22)32(26,27)25-33(28,29)16(23,24)14(19,20)31-12-9-5-2-6-10-12/h1-10,25H.
What are the key properties of 1,1,2,2-tetrafluoro-2-phenylsulfanyl-N-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)sulfonylethanesulfonamide?
1,1,2,2-tetrafluoro-2-phenylsulfanyl-N-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)sulfonylethanesulfonamide has a molecular weight of 561.52 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-phenylsulfanyl-N-(1,1,2,2-tetrafluoro-2-phenylsulfanylethyl)sulfonylethanesulfonamide is sourced from PubChem (CID 87462835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).