(triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate

C20H15F5O3S2 — CID 2782441

IUPAC(triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H15F5O3S2/c21-19(22,23)20(24,25)30(26,27)28-29(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKeyMJUFFLNOACEJBX-UHFFFAOYSA-N
MW462.46 g/mol
LogP6.38
Rot. Bonds6

About (triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate

(triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate (PubChem CID 2782441) has the molecular formula C20H15F5O3S2 and a molecular weight of 462.46 g/mol. Its IUPAC name is (triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate.

Molecular Properties

Compound Name(triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate
PubChem CID2782441
Molecular FormulaC20H15F5O3S2
Molecular Weight462.46 g/mol
Exact Mass462.04
IUPAC Name(triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H15F5O3S2/c21-19(22,23)20(24,25)30(26,27)28-29(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKeyMJUFFLNOACEJBX-UHFFFAOYSA-N
XLogP6.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate?
The IUPAC name of (triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate (CID 2782441) is (triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate.
What is the SMILES notation for (triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate?
The canonical SMILES for (triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate?
The InChIKey is MJUFFLNOACEJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5O3S2/c21-19(22,23)20(24,25)30(26,27)28-29(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H.
What are the key properties of (triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate?
(triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate has a molecular weight of 462.46 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-lambda4-sulfanyl) 1,1,2,2,2-pentafluoroethanesulfonate is sourced from PubChem (CID 2782441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).