[2-(4-fluorophenyl)ethynyl-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate

C21H16FIO3S — CID 11167825

IUPAC[2-(4-fluorophenyl)ethynyl-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(C#Cc2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C21H16FIO3S/c1-17-7-13-21(14-8-17)27(24,25)26-23(20-5-3-2-4-6-20)16-15-18-9-11-19(22)12-10-18/h2-14H,1H3
InChIKeyFNLKBXKPRMDQDT-UHFFFAOYSA-N
MW494.33 g/mol
LogP5.14
Rot. Bonds4

About [2-(4-fluorophenyl)ethynyl-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate

[2-(4-fluorophenyl)ethynyl-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 11167825) has the molecular formula C21H16FIO3S and a molecular weight of 494.33 g/mol. Its IUPAC name is [2-(4-fluorophenyl)ethynyl-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)ethynyl-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
PubChem CID11167825
Molecular FormulaC21H16FIO3S
Molecular Weight494.33 g/mol
Exact Mass493.98
IUPAC Name[2-(4-fluorophenyl)ethynyl-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(C#Cc2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C21H16FIO3S/c1-17-7-13-21(14-8-17)27(24,25)26-23(20-5-3-2-4-6-20)16-15-18-9-11-19(22)12-10-18/h2-14H,1H3
InChIKeyFNLKBXKPRMDQDT-UHFFFAOYSA-N
XLogP5.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.33
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)ethynyl-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(4-fluorophenyl)ethynyl-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate (CID 11167825) is [2-(4-fluorophenyl)ethynyl-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(4-fluorophenyl)ethynyl-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(4-fluorophenyl)ethynyl-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OI(C#Cc2ccc(F)cc2)c2ccccc2)cc1.
What is the InChIKey of [2-(4-fluorophenyl)ethynyl-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is FNLKBXKPRMDQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FIO3S/c1-17-7-13-21(14-8-17)27(24,25)26-23(20-5-3-2-4-6-20)16-15-18-9-11-19(22)12-10-18/h2-14H,1H3.
What are the key properties of [2-(4-fluorophenyl)ethynyl-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate?
[2-(4-fluorophenyl)ethynyl-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 494.33 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)ethynyl-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11167825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).