2,6-difluoro-4-methylbenzenesulfonate;tris(4-fluorophenyl)sulfanium

C25H17F5O3S2 — CID 18629899

IUPAC2,6-difluoro-4-methylbenzenesulfonate;tris(4-fluorophenyl)sulfanium
SMILESCc1cc(F)c(S(=O)(=O)[O-])c(F)c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H12F3S.C7H6F2O3S/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-4-2-5(8)7(6(9)3-4)13(10,11)12/h1-12H;2-3H,1H3,(H,10,11,12)/q+1;/p-1
InChIKeyUPKPLPBOMYOVCZ-UHFFFAOYSA-M
MW524.53 g/mol
LogP6.38
Rot. Bonds4

About 2,6-difluoro-4-methylbenzenesulfonate;tris(4-fluorophenyl)sulfanium

2,6-difluoro-4-methylbenzenesulfonate;tris(4-fluorophenyl)sulfanium (PubChem CID 18629899) has the molecular formula C25H17F5O3S2 and a molecular weight of 524.53 g/mol. Its IUPAC name is 2,6-difluoro-4-methylbenzenesulfonate;tris(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name2,6-difluoro-4-methylbenzenesulfonate;tris(4-fluorophenyl)sulfanium
PubChem CID18629899
Molecular FormulaC25H17F5O3S2
Molecular Weight524.53 g/mol
Exact Mass524.05
IUPAC Name2,6-difluoro-4-methylbenzenesulfonate;tris(4-fluorophenyl)sulfanium
SMILESCc1cc(F)c(S(=O)(=O)[O-])c(F)c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H12F3S.C7H6F2O3S/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-4-2-5(8)7(6(9)3-4)13(10,11)12/h1-12H;2-3H,1H3,(H,10,11,12)/q+1;/p-1
InChIKeyUPKPLPBOMYOVCZ-UHFFFAOYSA-M
XLogP6.38
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide
CID 131733660
bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate
CID 18411309
gallium tris(4-fluorobenzenesulfonate)
CID 22604842
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;trifluoromethanesulfonate
CID 161384051
(2,4-dimethylphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 22057280
4-(4-butan-2-ylphenoxy)benzenesulfonate;4-[2-(4-butan-2-ylphenoxy)ethyl]benzenesulfonate;4-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)-2,6-difluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-fluorophenyl)sulfanium
CID 159966980
2,6-difluorobenzenesulfonate
CID 22057225
[4-[4-(2-chlorobenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium;4-methylbenzenesulfonate
CID 87401214
bis(4-hydroxyphenyl)-phenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23133190
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
(4-fluorophenyl)-diphenylsulfanium
CID 3497654

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-methylbenzenesulfonate;tris(4-fluorophenyl)sulfanium?
The IUPAC name of 2,6-difluoro-4-methylbenzenesulfonate;tris(4-fluorophenyl)sulfanium (CID 18629899) is 2,6-difluoro-4-methylbenzenesulfonate;tris(4-fluorophenyl)sulfanium.
What is the SMILES notation for 2,6-difluoro-4-methylbenzenesulfonate;tris(4-fluorophenyl)sulfanium?
The canonical SMILES for 2,6-difluoro-4-methylbenzenesulfonate;tris(4-fluorophenyl)sulfanium is Cc1cc(F)c(S(=O)(=O)[O-])c(F)c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2,6-difluoro-4-methylbenzenesulfonate;tris(4-fluorophenyl)sulfanium?
The InChIKey is UPKPLPBOMYOVCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12F3S.C7H6F2O3S/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;1-4-2-5(8)7(6(9)3-4)13(10,11)12/h1-12H;2-3H,1H3,(H,10,11,12)/q+1;/p-1.
What are the key properties of 2,6-difluoro-4-methylbenzenesulfonate;tris(4-fluorophenyl)sulfanium?
2,6-difluoro-4-methylbenzenesulfonate;tris(4-fluorophenyl)sulfanium has a molecular weight of 524.53 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-methylbenzenesulfonate;tris(4-fluorophenyl)sulfanium is sourced from PubChem (CID 18629899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).