1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene

C13H17IO2S — CID 24764277

IUPAC1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene
SMILESCCCC/C=C(/I)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17IO2S/c1-3-4-5-6-13(14)17(15,16)12-9-7-11(2)8-10-12/h6-10H,3-5H2,1-2H3/b13-6-
InChIKeyHQIDWWMEUBEIRX-MLPAPPSSSA-N
MW364.25 g/mol
LogP4.24
Rot. Bonds5

About 1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene

1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene (PubChem CID 24764277) has the molecular formula C13H17IO2S and a molecular weight of 364.25 g/mol. Its IUPAC name is 1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene
PubChem CID24764277
Molecular FormulaC13H17IO2S
Molecular Weight364.25 g/mol
Exact Mass364.00
IUPAC Name1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene
SMILESCCCC/C=C(/I)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17IO2S/c1-3-4-5-6-13(14)17(15,16)12-9-7-11(2)8-10-12/h6-10H,3-5H2,1-2H3/b13-6-
InChIKeyHQIDWWMEUBEIRX-MLPAPPSSSA-N
XLogP4.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
CID 10859432
1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene
CID 102080230
(E,3S)-2-methyl-4-(4-methylphenyl)sulfonylnon-4-en-3-ol
CID 11023323
methyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate
CID 134958732
1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene
CID 12556455
1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate
CID 135012880
(NE)-4-methyl-N-pentylidenebenzenesulfonamide
CID 10911631
(NZ)-4-methyl-N-pentylidenebenzenesulfonamide
CID 134996221
1-(1-iodoethenylsulfonyl)-4-methylbenzene
CID 174930714
1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene
CID 176831801
N-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 102388143
1-[(E)-dec-1-enyl]sulfonyl-4-methylbenzene
CID 12578443

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene (CID 24764277) is 1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene is CCCC/C=C(/I)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene?
The InChIKey is HQIDWWMEUBEIRX-MLPAPPSSSA-N. The full InChI is InChI=1S/C13H17IO2S/c1-3-4-5-6-13(14)17(15,16)12-9-7-11(2)8-10-12/h6-10H,3-5H2,1-2H3/b13-6-.
What are the key properties of 1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene?
1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene has a molecular weight of 364.25 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-iodohex-1-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 24764277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).