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

C25H17F5O3S2 — CID 87484191

IUPAC[(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCc1ccccc1S(OS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H17F5O3S2/c1-16-10-8-9-15-19(16)34(17-11-4-2-5-12-17,18-13-6-3-7-14-18)33-35(31,32)25-23(29)21(27)20(26)22(28)24(25)30/h2-15H,1H3
InChIKeyLQAZIEMBUMPDHN-UHFFFAOYSA-N
MW524.53 g/mol
LogP7.29
Rot. Bonds6

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

[(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 87484191) has the molecular formula C25H17F5O3S2 and a molecular weight of 524.53 g/mol. Its IUPAC name is [(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name[(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID87484191
Molecular FormulaC25H17F5O3S2
Molecular Weight524.53 g/mol
Exact Mass524.05
IUPAC Name[(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCc1ccccc1S(OS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H17F5O3S2/c1-16-10-8-9-15-19(16)34(17-11-4-2-5-12-17,18-13-6-3-7-14-18)33-35(31,32)25-23(29)21(27)20(26)22(28)24(25)30/h2-15H,1H3
InChIKeyLQAZIEMBUMPDHN-UHFFFAOYSA-N
XLogP7.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 57.29
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 [(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of [(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 87484191) is [(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for [(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for [(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is Cc1ccccc1S(OS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is LQAZIEMBUMPDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5O3S2/c1-16-10-8-9-15-19(16)34(17-11-4-2-5-12-17,18-13-6-3-7-14-18)33-35(31,32)25-23(29)21(27)20(26)22(28)24(25)30/h2-15H,1H3.
What are the key properties of [(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
[(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 524.53 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 87484191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).