[(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate

C19H14F3IO3S2 — CID 2782335

IUPAC[(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C19H14F3IO3S2/c20-19(21,22)28(24,25)26-27(16-7-3-1-4-8-16,17-9-5-2-6-10-17)18-13-11-15(23)12-14-18/h1-14H
InChIKeySEAIRTCLAGUUHK-UHFFFAOYSA-N
MW538.35 g/mol
LogP6.35
Rot. Bonds5

About [(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate

[(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate (PubChem CID 2782335) has the molecular formula C19H14F3IO3S2 and a molecular weight of 538.35 g/mol. Its IUPAC name is [(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
PubChem CID2782335
Molecular FormulaC19H14F3IO3S2
Molecular Weight538.35 g/mol
Exact Mass537.94
IUPAC Name[(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C19H14F3IO3S2/c20-19(21,22)28(24,25)26-27(16-7-3-1-4-8-16,17-9-5-2-6-10-17)18-13-11-15(23)12-14-18/h1-14H
InChIKeySEAIRTCLAGUUHK-UHFFFAOYSA-N
XLogP6.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.35
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate (CID 2782335) is [(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccc(I)cc1)C(F)(F)F.
What is the InChIKey of [(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is SEAIRTCLAGUUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3IO3S2/c20-19(21,22)28(24,25)26-27(16-7-3-1-4-8-16,17-9-5-2-6-10-17)18-13-11-15(23)12-14-18/h1-14H.
What are the key properties of [(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate?
[(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 538.35 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-iodophenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 2782335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).