[bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate

C29H37F4IO4S — CID 139974594

IUPAC[bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
SMILESCC(C)(C)c1ccc(I(OS(=O)(=O)C(F)(F)C(F)(F)C2CC3CC(O)C2C3)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H37F4IO4S/c1-26(2,3)19-7-11-21(12-8-19)34(22-13-9-20(10-14-22)27(4,5)6)38-39(36,37)29(32,33)28(30,31)24-16-18-15-23(24)25(35)17-18/h7-14,18,23-25,35H,15-17H2,1-6H3
InChIKeyMUOWWRYXZIYUQQ-UHFFFAOYSA-N
MW684.57 g/mol
LogP7.72
Rot. Bonds7

About [bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate

[bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate (PubChem CID 139974594) has the molecular formula C29H37F4IO4S and a molecular weight of 684.57 g/mol. Its IUPAC name is [bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate.

Molecular Properties

Compound Name[bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
PubChem CID139974594
Molecular FormulaC29H37F4IO4S
Molecular Weight684.57 g/mol
Exact Mass684.14
IUPAC Name[bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
SMILESCC(C)(C)c1ccc(I(OS(=O)(=O)C(F)(F)C(F)(F)C2CC3CC(O)C2C3)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H37F4IO4S/c1-26(2,3)19-7-11-21(12-8-19)34(22-13-9-20(10-14-22)27(4,5)6)38-39(36,37)29(32,33)28(30,31)24-16-18-15-23(24)25(35)17-18/h7-14,18,23-25,35H,15-17H2,1-6H3
InChIKeyMUOWWRYXZIYUQQ-UHFFFAOYSA-N
XLogP7.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.57
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The IUPAC name of [bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate (CID 139974594) is [bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate.
What is the SMILES notation for [bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The canonical SMILES for [bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate is CC(C)(C)c1ccc(I(OS(=O)(=O)C(F)(F)C(F)(F)C2CC3CC(O)C2C3)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
The InChIKey is MUOWWRYXZIYUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F4IO4S/c1-26(2,3)19-7-11-21(12-8-19)34(22-13-9-20(10-14-22)27(4,5)6)38-39(36,37)29(32,33)28(30,31)24-16-18-15-23(24)25(35)17-18/h7-14,18,23-25,35H,15-17H2,1-6H3.
What are the key properties of [bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate?
[bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate has a molecular weight of 684.57 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-tert-butylphenyl)-λ3-iodanyl] 1,1,2,2-tetrafluoro-2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)ethanesulfonate is sourced from PubChem (CID 139974594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).