[tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

C24H12F8O3S2 — CID 139997886

IUPAC[tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=S(=O)(OS(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H12F8O3S2/c25-13-1-7-16(8-2-13)36(17-9-3-14(26)4-10-17,18-11-5-15(27)6-12-18)35-37(33,34)24-22(31)20(29)19(28)21(30)23(24)32/h1-12H
InChIKeyLBXDWADBWIWGIW-UHFFFAOYSA-N
MW564.48 g/mol
LogP7.40
Rot. Bonds6

About [tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

[tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 139997886) has the molecular formula C24H12F8O3S2 and a molecular weight of 564.48 g/mol. Its IUPAC name is [tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name[tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID139997886
Molecular FormulaC24H12F8O3S2
Molecular Weight564.48 g/mol
Exact Mass564.01
IUPAC Name[tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=S(=O)(OS(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H12F8O3S2/c25-13-1-7-16(8-2-13)36(17-9-3-14(26)4-10-17,18-11-5-15(27)6-12-18)35-37(33,34)24-22(31)20(29)19(28)21(30)23(24)32/h1-12H
InChIKeyLBXDWADBWIWGIW-UHFFFAOYSA-N
XLogP7.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.48
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 139997930
[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87832226
[(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 140512560
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87483034
[(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87484191
[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87118643
[bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139997928
3-(4-fluorophenyl)sulfonyloxybutan-2-yl 4-fluorobenzenesulfonate
CID 89440333
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 2,4-difluorobenzenesulfonate
CID 87459274
[(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 139997933
gallium tris(4-fluorobenzenesulfonate)
CID 22604842
ethyl 4-fluorobenzenesulfonate
CID 15066302

Frequently Asked Questions

What is the IUPAC name of [tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of [tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 139997886) is [tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for [tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for [tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is O=S(=O)(OS(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is LBXDWADBWIWGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F8O3S2/c25-13-1-7-16(8-2-13)36(17-9-3-14(26)4-10-17,18-11-5-15(27)6-12-18)35-37(33,34)24-22(31)20(29)19(28)21(30)23(24)32/h1-12H.
What are the key properties of [tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
[tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 564.48 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 139997886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).