1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene

C12H15IO2S — CID 121007645

IUPAC1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene
SMILESCC(C)=C(CI)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15IO2S/c1-9(2)12(8-13)16(14,15)11-6-4-10(3)5-7-11/h4-7H,8H2,1-3H3
InChIKeyXRUNTQMNUQKTBM-UHFFFAOYSA-N
MW350.22 g/mol
LogP3.50
Rot. Bonds3

About 1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene

1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene (PubChem CID 121007645) has the molecular formula C12H15IO2S and a molecular weight of 350.22 g/mol. Its IUPAC name is 1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene
PubChem CID121007645
Molecular FormulaC12H15IO2S
Molecular Weight350.22 g/mol
Exact Mass349.98
IUPAC Name1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene
SMILESCC(C)=C(CI)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15IO2S/c1-9(2)12(8-13)16(14,15)11-6-4-10(3)5-7-11/h4-7H,8H2,1-3H3
InChIKeyXRUNTQMNUQKTBM-UHFFFAOYSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 53.50
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-(1-iodoethenylsulfonyl)-4-methylbenzene
CID 174930714
(4-methylphenyl)sulfonylformyl chloride
CID 12530344
1-(1-deuterioprop-1-en-2-ylsulfonyl)-4-methylbenzene
CID 16686735
bis-(4-methylphenyl)sulfonylmethylidenehydrazine
CID 154263261
1-(1-bromoethenylsulfonyl)-4-methylbenzene
CID 13203013
1-(4-methylphenyl)sulfonylethenamine
CID 57364782
N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide
CID 125499199
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
4-methylbenzenesulfonic acid
CID 157221593
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene
CID 132603640
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474

Frequently Asked Questions

What is the IUPAC name of 1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene?
The IUPAC name of 1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene (CID 121007645) is 1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene?
The canonical SMILES for 1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene is CC(C)=C(CI)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene?
The InChIKey is XRUNTQMNUQKTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO2S/c1-9(2)12(8-13)16(14,15)11-6-4-10(3)5-7-11/h4-7H,8H2,1-3H3.
What are the key properties of 1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene?
1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene has a molecular weight of 350.22 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene is sourced from PubChem (CID 121007645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).