1-(2-chloroethylsulfonyl)-4-iodobenzene

C8H8ClIO2S — CID 54064657

IUPAC1-(2-chloroethylsulfonyl)-4-iodobenzene
SMILESO=S(=O)(CCCl)c1ccc(I)cc1
InChIInChI=1S/C8H8ClIO2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2
InChIKeyMCCRQMQWSXIYCO-UHFFFAOYSA-N
MW330.57 g/mol
LogP2.30
Rot. Bonds3

About 1-(2-chloroethylsulfonyl)-4-iodobenzene

1-(2-chloroethylsulfonyl)-4-iodobenzene (PubChem CID 54064657) has the molecular formula C8H8ClIO2S and a molecular weight of 330.57 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)-4-iodobenzene.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)-4-iodobenzene
PubChem CID54064657
Molecular FormulaC8H8ClIO2S
Molecular Weight330.57 g/mol
Exact Mass329.90
IUPAC Name1-(2-chloroethylsulfonyl)-4-iodobenzene
SMILESO=S(=O)(CCCl)c1ccc(I)cc1
InChIInChI=1S/C8H8ClIO2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2
InChIKeyMCCRQMQWSXIYCO-UHFFFAOYSA-N
XLogP2.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 52.30
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

[4-(2-chloroethylsulfonyl)phenyl]methanamine
CID 19105459
(4-iodophenyl)sulfonylmethanol
CID 58552975
1-chloro-4-(4-chlorobutylsulfonyl)benzene
CID 21272154
indium(3+);tris(4-iodobenzenesulfonate)
CID 22604169
1-chloro-4-[4-(4-chlorophenyl)sulfonylbutylsulfonyl]benzene
CID 5128073
4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene
CID 82049547
4-iodo-N-[2-[(4-iodophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820100
indigane;4-iodobenzenesulfonic acid
CID 173230358
1-[2-(2-chloroethoxy)ethylsulfonyl]-4-fluorobenzene
CID 63665436
1-(3-chloropropylsulfonyl)-4-propylbenzene
CID 93189173
N-(2-chloroethyl)-4-propylsulfonylaniline
CID 65030404
4-[(4-iodophenyl)methylsulfonyl]benzoic acid
CID 65478427

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfonyl)-4-iodobenzene?
The IUPAC name of 1-(2-chloroethylsulfonyl)-4-iodobenzene (CID 54064657) is 1-(2-chloroethylsulfonyl)-4-iodobenzene.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)-4-iodobenzene?
The canonical SMILES for 1-(2-chloroethylsulfonyl)-4-iodobenzene is O=S(=O)(CCCl)c1ccc(I)cc1.
What is the InChIKey of 1-(2-chloroethylsulfonyl)-4-iodobenzene?
The InChIKey is MCCRQMQWSXIYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClIO2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2.
What are the key properties of 1-(2-chloroethylsulfonyl)-4-iodobenzene?
1-(2-chloroethylsulfonyl)-4-iodobenzene has a molecular weight of 330.57 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)-4-iodobenzene is sourced from PubChem (CID 54064657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).