4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene

C9H10BrIO3S — CID 168998377

IUPAC4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(OCCBr)cc1I
InChIInChI=1S/C9H10BrIO3S/c1-15(12,13)9-3-2-7(6-8(9)11)14-5-4-10/h2-3,6H,4-5H2,1H3
InChIKeyCUZKFWTXZDYMDJ-UHFFFAOYSA-N
MW405.05 g/mol
LogP2.47
Rot. Bonds4

About 4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene

4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene (PubChem CID 168998377) has the molecular formula C9H10BrIO3S and a molecular weight of 405.05 g/mol. Its IUPAC name is 4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene.

Molecular Properties

Compound Name4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene
PubChem CID168998377
Molecular FormulaC9H10BrIO3S
Molecular Weight405.05 g/mol
Exact Mass403.86
IUPAC Name4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(OCCBr)cc1I
InChIInChI=1S/C9H10BrIO3S/c1-15(12,13)9-3-2-7(6-8(9)11)14-5-4-10/h2-3,6H,4-5H2,1H3
InChIKeyCUZKFWTXZDYMDJ-UHFFFAOYSA-N
XLogP2.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.05
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-Propoxybenzenesulfonamide
CID 21978067
3-{[4-(But-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
CID 23627203
4-Ethoxybenzenesulfonamide
CID 3724005
Benzene, 1-methoxy-4-(methylsulfonyl)-
CID 137966
4-Butoxybenzenesulfonamide
CID 2049187
4-(4-Methoxy-benzenesulfonyl)-butane-2-thiol
CID 15516780
3-(4-Methoxy-benzenesulfonyl)-propane-1-thiol
CID 18411961
3-(4-Methoxy-benzenesulfonyl)-hexane-1-thiol
CID 19366844
3-(4-Methoxy-benzenesulfonyl)-pentane-1-thiol
CID 19366856
Thiol-aryl sulfone, 8a
CID 25138252
Thiol-aryl sulfone, 23
CID 25138255
Vinylsulfone, 7
CID 44513271

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene?
The IUPAC name of 4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene (CID 168998377) is 4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene.
What is the SMILES notation for 4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene?
The canonical SMILES for 4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene is CS(=O)(=O)c1ccc(OCCBr)cc1I.
What is the InChIKey of 4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene?
The InChIKey is CUZKFWTXZDYMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrIO3S/c1-15(12,13)9-3-2-7(6-8(9)11)14-5-4-10/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene?
4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene has a molecular weight of 405.05 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethoxy)-2-iodo-1-methylsulfonylbenzene is sourced from PubChem (CID 168998377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).