bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)

C36H38F8I2O6S2 — CID 160718801

IUPACbis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)
SMILESCC(C)(C)c1ccc([I+]c2ccccc2)cc1.CC(C)(C)c1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)C(F)(F)F.O=S(=O)([O-])C(F)C(F)(F)F
InChIInChI=1S/2C16H18I.2C2H2F4O3S/c2*1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;2*3-1(2(4,5)6)10(7,8)9/h2*4-12H,1-3H3;2*1H,(H,7,8,9)/q2*+1;;/p-2
InChIKeyRSVBBUWVLWGOMV-UHFFFAOYSA-L
MW1036.62 g/mol
LogP3.00
Rot. Bonds6

About bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)

bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate) (PubChem CID 160718801) has the molecular formula C36H38F8I2O6S2 and a molecular weight of 1036.62 g/mol. Its IUPAC name is bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate).

Molecular Properties

Compound Namebis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)
PubChem CID160718801
Molecular FormulaC36H38F8I2O6S2
Molecular Weight1036.62 g/mol
Exact Mass1036.01
IUPAC Namebis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)
SMILESCC(C)(C)c1ccc([I+]c2ccccc2)cc1.CC(C)(C)c1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)C(F)(F)F.O=S(=O)([O-])C(F)C(F)(F)F
InChIInChI=1S/2C16H18I.2C2H2F4O3S/c2*1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;2*3-1(2(4,5)6)10(7,8)9/h2*4-12H,1-3H3;2*1H,(H,7,8,9)/q2*+1;;/p-2
InChIKeyRSVBBUWVLWGOMV-UHFFFAOYSA-L
XLogP3.00
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001036.62
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)?
The IUPAC name of bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate) (CID 160718801) is bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate).
What is the SMILES notation for bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)?
The canonical SMILES for bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate) is CC(C)(C)c1ccc([I+]c2ccccc2)cc1.CC(C)(C)c1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)C(F)(F)F.O=S(=O)([O-])C(F)C(F)(F)F.
What is the InChIKey of bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)?
The InChIKey is RSVBBUWVLWGOMV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H18I.2C2H2F4O3S/c2*1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;2*3-1(2(4,5)6)10(7,8)9/h2*4-12H,1-3H3;2*1H,(H,7,8,9)/q2*+1;;/p-2.
What are the key properties of bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate)?
bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate) has a molecular weight of 1036.62 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-tert-butylphenyl)-phenyliodanium);bis(1,2,2,2-tetrafluoroethanesulfonate) is sourced from PubChem (CID 160718801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).