1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene

C20H26FIO3S — CID 139991706

IUPAC1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene
SMILESCC(C)(C)c1ccc(I(OS(=O)(=O)F)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H26FIO3S/c1-19(2,3)15-7-11-17(12-8-15)22(25-26(21,23)24)18-13-9-16(10-14-18)20(4,5)6/h7-14H,1-6H3
InChIKeyYMDBOOBUMKRCMK-UHFFFAOYSA-N
MW492.39 g/mol
LogP5.97
Rot. Bonds4

About 1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene

1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene (PubChem CID 139991706) has the molecular formula C20H26FIO3S and a molecular weight of 492.39 g/mol. Its IUPAC name is 1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene
PubChem CID139991706
Molecular FormulaC20H26FIO3S
Molecular Weight492.39 g/mol
Exact Mass492.06
IUPAC Name1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene
SMILESCC(C)(C)c1ccc(I(OS(=O)(=O)F)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H26FIO3S/c1-19(2,3)15-7-11-17(12-8-15)22(25-26(21,23)24)18-13-9-16(10-14-18)20(4,5)6/h7-14H,1-6H3
InChIKeyYMDBOOBUMKRCMK-UHFFFAOYSA-N
XLogP5.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene?
The IUPAC name of 1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene (CID 139991706) is 1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene is CC(C)(C)c1ccc(I(OS(=O)(=O)F)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene?
The InChIKey is YMDBOOBUMKRCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FIO3S/c1-19(2,3)15-7-11-17(12-8-15)22(25-26(21,23)24)18-13-9-16(10-14-18)20(4,5)6/h7-14H,1-6H3.
What are the key properties of 1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene?
1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene has a molecular weight of 492.39 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene is sourced from PubChem (CID 139991706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).