iodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate

C27H31IO3S — CID 141242581

IUPACiodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate
SMILESCC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)c2ccc(S(=O)(=O)OI)cc2)cc1
InChIInChI=1S/C27H31IO3S/c1-26(2,3)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(4,5)6)21-11-17-24(18-12-21)32(29,30)31-28/h7-18,25H,1-6H3
InChIKeyCXJKQRFUYBFZMF-UHFFFAOYSA-N
MW562.51 g/mol
LogP7.52
Rot. Bonds5

About iodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate

iodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate (PubChem CID 141242581) has the molecular formula C27H31IO3S and a molecular weight of 562.51 g/mol. Its IUPAC name is iodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate.

Molecular Properties

Compound Nameiodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate
PubChem CID141242581
Molecular FormulaC27H31IO3S
Molecular Weight562.51 g/mol
Exact Mass562.10
IUPAC Nameiodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate
SMILESCC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)c2ccc(S(=O)(=O)OI)cc2)cc1
InChIInChI=1S/C27H31IO3S/c1-26(2,3)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(4,5)6)21-11-17-24(18-12-21)32(29,30)31-28/h7-18,25H,1-6H3
InChIKeyCXJKQRFUYBFZMF-UHFFFAOYSA-N
XLogP7.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
CID 89439343
1-(4-tert-butylphenyl)sulfonyl-4-propan-2-ylbenzene
CID 57430781
1-[bis(4-tert-butylphenyl)methyl]-4-(trifluoromethyl)benzene
CID 155096011
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
CID 134017335
2-hydroxyethyl 4-tert-butylbenzenesulfonate
CID 169441339
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
butyl 4-tert-butylbenzenesulfonate
CID 22436743
1-tert-butyl-4-(iodomethylsulfonyl)benzene
CID 89352568
1-(4-tert-butylphenyl)ethyl methanesulfonate
CID 102620879
[bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate
CID 139822492
1-tert-butyl-4-(1-methoxyethyl)benzene
CID 15498380

Frequently Asked Questions

What is the IUPAC name of iodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate?
The IUPAC name of iodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate (CID 141242581) is iodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate.
What is the SMILES notation for iodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate?
The canonical SMILES for iodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate is CC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)c2ccc(S(=O)(=O)OI)cc2)cc1.
What is the InChIKey of iodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate?
The InChIKey is CXJKQRFUYBFZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31IO3S/c1-26(2,3)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(4,5)6)21-11-17-24(18-12-21)32(29,30)31-28/h7-18,25H,1-6H3.
What are the key properties of iodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate?
iodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate has a molecular weight of 562.51 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 4-[bis(4-tert-butylphenyl)methyl]benzenesulfonate is sourced from PubChem (CID 141242581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).