[bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate

C54H66I2O6S2 — CID 139822492

IUPAC[bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc(S(=O)(=O)OI(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/2C27H33IO3S/c2*1-20-8-18-25(19-9-20)32(29,30)31-28(23-14-10-21(11-15-23)26(2,3)4)24-16-12-22(13-17-24)27(5,6)7/h2*8-19H,1-7H3
InChIKeyDBHLBQWXYSCTFK-UHFFFAOYSA-N
MW1129.06 g/mol
LogP14.91
Rot. Bonds10

About [bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate

[bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 139822492) has the molecular formula C54H66I2O6S2 and a molecular weight of 1129.06 g/mol. Its IUPAC name is [bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate
PubChem CID139822492
Molecular FormulaC54H66I2O6S2
Molecular Weight1129.06 g/mol
Exact Mass1128.24
IUPAC Name[bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc(S(=O)(=O)OI(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/2C27H33IO3S/c2*1-20-8-18-25(19-9-20)32(29,30)31-28(23-14-10-21(11-15-23)26(2,3)4)24-16-12-22(13-17-24)27(5,6)7/h2*8-19H,1-7H3
InChIKeyDBHLBQWXYSCTFK-UHFFFAOYSA-N
XLogP14.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.06
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-4-[(4-tert-butylphenyl)-fluorosulfonyloxy-λ3-iodanyl]benzene
CID 139991706
[(5-methylfuran-2-yl)-phenyl-λ3-iodanyl] 4-methylbenzenesulfonate
CID 134930140
1-tert-butyl-4-methylbenzene
CID 163486601
3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
CID 89439343
[(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 11541047
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
[ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate
CID 89440328
[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate
CID 3658647
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
amino 4-methylbenzenesulfonate
CID 10965249

Frequently Asked Questions

What is the IUPAC name of [bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate (CID 139822492) is [bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OI(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc(S(=O)(=O)OI(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is DBHLBQWXYSCTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H33IO3S/c2*1-20-8-18-25(19-9-20)32(29,30)31-28(23-14-10-21(11-15-23)26(2,3)4)24-16-12-22(13-17-24)27(5,6)7/h2*8-19H,1-7H3.
What are the key properties of [bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate?
[bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 1129.06 g/mol, XLogP of 14.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-tert-butylphenyl)-λ3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139822492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).