1-tert-butyl-4-(iodomethylsulfonyl)benzene

C11H15IO2S — CID 89352568

IUPAC1-tert-butyl-4-(iodomethylsulfonyl)benzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)CI)cc1
InChIInChI=1S/C11H15IO2S/c1-11(2,3)9-4-6-10(7-5-9)15(13,14)8-12/h4-7H,8H2,1-3H3
InChIKeyPZCLIQUKOURPAK-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.15
Rot. Bonds2

About 1-tert-butyl-4-(iodomethylsulfonyl)benzene

1-tert-butyl-4-(iodomethylsulfonyl)benzene (PubChem CID 89352568) has the molecular formula C11H15IO2S and a molecular weight of 338.21 g/mol. Its IUPAC name is 1-tert-butyl-4-(iodomethylsulfonyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(iodomethylsulfonyl)benzene
PubChem CID89352568
Molecular FormulaC11H15IO2S
Molecular Weight338.21 g/mol
Exact Mass337.98
IUPAC Name1-tert-butyl-4-(iodomethylsulfonyl)benzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)CI)cc1
InChIInChI=1S/C11H15IO2S/c1-11(2,3)9-4-6-10(7-5-9)15(13,14)8-12/h4-7H,8H2,1-3H3
InChIKeyPZCLIQUKOURPAK-UHFFFAOYSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethylsulfonyl)-4-tert-butylbenzene
CID 66789590
N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64644839
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
2-[2-(4-tert-butylphenyl)sulfonylethyl]guanidine
CID 111108985
(4-tert-butylphenyl)-oxido-oxo-sulfanylidene-λ6-sulfane
CID 3494160
p-t-Butylbenzenesulfonamide potassium
CID 66748434
1-[[1-(bromomethyl)cyclopropyl]methylsulfonyl]-4-tert-butylbenzene
CID 65009670
2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid
CID 65443030
1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane
CID 157161752
4-tert-butyl-N-ethylbenzenesulfonamide
CID 846956
(4-tert-butylphenyl)sulfonylformonitrile
CID 117036997

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(iodomethylsulfonyl)benzene?
The IUPAC name of 1-tert-butyl-4-(iodomethylsulfonyl)benzene (CID 89352568) is 1-tert-butyl-4-(iodomethylsulfonyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(iodomethylsulfonyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(iodomethylsulfonyl)benzene is CC(C)(C)c1ccc(S(=O)(=O)CI)cc1.
What is the InChIKey of 1-tert-butyl-4-(iodomethylsulfonyl)benzene?
The InChIKey is PZCLIQUKOURPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IO2S/c1-11(2,3)9-4-6-10(7-5-9)15(13,14)8-12/h4-7H,8H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(iodomethylsulfonyl)benzene?
1-tert-butyl-4-(iodomethylsulfonyl)benzene has a molecular weight of 338.21 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(iodomethylsulfonyl)benzene is sourced from PubChem (CID 89352568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).