[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

C26H19F5O3S2 — CID 87492172

IUPAC[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCc1cc(C)cc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H19F5O3S2/c1-16-13-17(2)15-20(14-16)35(18-9-5-3-6-10-18,19-11-7-4-8-12-19)34-36(32,33)26-24(30)22(28)21(27)23(29)25(26)31/h3-15H,1-2H3
InChIKeyUUHXOQNZLIMTPL-UHFFFAOYSA-N
MW538.56 g/mol
LogP7.60
Rot. Bonds6

About [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 87492172) has the molecular formula C26H19F5O3S2 and a molecular weight of 538.56 g/mol. Its IUPAC name is [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID87492172
Molecular FormulaC26H19F5O3S2
Molecular Weight538.56 g/mol
Exact Mass538.07
IUPAC Name[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCc1cc(C)cc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H19F5O3S2/c1-16-13-17(2)15-20(14-16)35(18-9-5-3-6-10-18,19-11-7-4-8-12-19)34-36(32,33)26-24(30)22(28)21(27)23(29)25(26)31/h3-15H,1-2H3
InChIKeyUUHXOQNZLIMTPL-UHFFFAOYSA-N
XLogP7.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 57.60
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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Frequently Asked Questions

What is the IUPAC name of [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 87492172) is [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is Cc1cc(C)cc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is UUHXOQNZLIMTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5O3S2/c1-16-13-17(2)15-20(14-16)35(18-9-5-3-6-10-18,19-11-7-4-8-12-19)34-36(32,33)26-24(30)22(28)21(27)23(29)25(26)31/h3-15H,1-2H3.
What are the key properties of [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
[(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 538.56 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 87492172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).