triiodomethylsulfonylbenzene

C7H5I3O2S — CID 22887646

IUPACtriiodomethylsulfonylbenzene
SMILESO=S(=O)(c1ccccc1)C(I)(I)I
InChIInChI=1S/C7H5I3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-5H
InChIKeyGTABSKOTANKRAW-UHFFFAOYSA-N
MW533.89 g/mol
LogP3.38
Rot. Bonds2

About triiodomethylsulfonylbenzene

triiodomethylsulfonylbenzene (PubChem CID 22887646) has the molecular formula C7H5I3O2S and a molecular weight of 533.89 g/mol. Its IUPAC name is triiodomethylsulfonylbenzene.

Molecular Properties

Compound Nametriiodomethylsulfonylbenzene
PubChem CID22887646
Molecular FormulaC7H5I3O2S
Molecular Weight533.89 g/mol
Exact Mass533.71
IUPAC Nametriiodomethylsulfonylbenzene
SMILESO=S(=O)(c1ccccc1)C(I)(I)I
InChIInChI=1S/C7H5I3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-5H
InChIKeyGTABSKOTANKRAW-UHFFFAOYSA-N
XLogP3.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.89
LogP ≤ 53.38
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

(benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene
CID 132518084
benzene;tribromomethylsulfonylbenzene
CID 70302042
ethane;trifluoromethylsulfonylbenzene
CID 144556552
1,4-bis(tribromomethyl)benzene;tribromomethylsulfonylbenzene
CID 174906410
[benzenesulfonyl(diphenyl)methyl]-phenylphosphanium
CID 173344364
3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine
CID 71416027
benzenesulfonic acid
CID 87196622
benzene;benzenesulfonyl chloride
CID 87647314
(114C)methylsulfonylbenzene
CID 15557274
[1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene
CID 141207433
(2R)-2-(benzenesulfonyl)-2-phenylpropanoic acid
CID 134877867
[3-(benzenesulfonyl)-3,3-difluoropropyl]benzene
CID 11335440

Frequently Asked Questions

What is the IUPAC name of triiodomethylsulfonylbenzene?
The IUPAC name of triiodomethylsulfonylbenzene (CID 22887646) is triiodomethylsulfonylbenzene.
What is the SMILES notation for triiodomethylsulfonylbenzene?
The canonical SMILES for triiodomethylsulfonylbenzene is O=S(=O)(c1ccccc1)C(I)(I)I.
What is the InChIKey of triiodomethylsulfonylbenzene?
The InChIKey is GTABSKOTANKRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5I3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-5H.
What are the key properties of triiodomethylsulfonylbenzene?
triiodomethylsulfonylbenzene has a molecular weight of 533.89 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triiodomethylsulfonylbenzene is sourced from PubChem (CID 22887646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).