1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene

C11H12I2O2S — CID 174329953

IUPAC1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CC=CC(I)I)cc1
InChIInChI=1S/C11H12I2O2S/c1-9-4-6-10(7-5-9)16(14,15)8-2-3-11(12)13/h2-7,11H,8H2,1H3
InChIKeyNIXLQXBGUPXNML-UHFFFAOYSA-N
MW462.09 g/mol
LogP3.52
Rot. Bonds4

About 1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene

1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene (PubChem CID 174329953) has the molecular formula C11H12I2O2S and a molecular weight of 462.09 g/mol. Its IUPAC name is 1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene
PubChem CID174329953
Molecular FormulaC11H12I2O2S
Molecular Weight462.09 g/mol
Exact Mass461.86
IUPAC Name1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CC=CC(I)I)cc1
InChIInChI=1S/C11H12I2O2S/c1-9-4-6-10(7-5-9)16(14,15)8-2-3-11(12)13/h2-7,11H,8H2,1H3
InChIKeyNIXLQXBGUPXNML-UHFFFAOYSA-N
XLogP3.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.09
LogP ≤ 53.52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4-methylphenyl)sulfonylbut-2-enoic acid
CID 115043674
(E)-5-(4-methylphenyl)sulfonylpent-3-en-2-one
CID 134857107
1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
CID 10993804
(E)-5-(4-methylphenyl)sulfonylpent-3-enoic acid
CID 115047345
1-[(Z)-3-deuterio-3-methylsulfanylprop-2-enyl]sulfonyl-4-methylbenzene
CID 10105846
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
(4-methylphenyl)sulfonylmethanesulfonyl iodide
CID 91415915
2-[2-(4-methylphenyl)sulfonylethylidene]propanedioic acid
CID 122231634
1-[(E)-4-chloro-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 12572204
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene (CID 174329953) is 1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene is Cc1ccc(S(=O)(=O)CC=CC(I)I)cc1.
What is the InChIKey of 1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene?
The InChIKey is NIXLQXBGUPXNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12I2O2S/c1-9-4-6-10(7-5-9)16(14,15)8-2-3-11(12)13/h2-7,11H,8H2,1H3.
What are the key properties of 1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene?
1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene has a molecular weight of 462.09 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-diiodobut-2-enylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 174329953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).