2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone

C10H10ClIO4S — CID 102549721

IUPAC2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone
SMILESCOc1ccc(C(=O)C(Cl)(I)S(C)(=O)=O)cc1
InChIInChI=1S/C10H10ClIO4S/c1-16-8-5-3-7(4-6-8)9(13)10(11,12)17(2,14)15/h3-6H,1-2H3
InChIKeyGLJPDHZNEABXEY-UHFFFAOYSA-N
MW388.61 g/mol
LogP2.25
Rot. Bonds4

About 2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone

2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone (PubChem CID 102549721) has the molecular formula C10H10ClIO4S and a molecular weight of 388.61 g/mol. Its IUPAC name is 2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone.

Molecular Properties

Compound Name2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone
PubChem CID102549721
Molecular FormulaC10H10ClIO4S
Molecular Weight388.61 g/mol
Exact Mass387.90
IUPAC Name2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone
SMILESCOc1ccc(C(=O)C(Cl)(I)S(C)(=O)=O)cc1
InChIInChI=1S/C10H10ClIO4S/c1-16-8-5-3-7(4-6-8)9(13)10(11,12)17(2,14)15/h3-6H,1-2H3
InChIKeyGLJPDHZNEABXEY-UHFFFAOYSA-N
XLogP2.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.61
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(4-methoxyphenyl)-2-methylsulfonylbutan-1-one
CID 102549800
2,2,2-triiodo-1-(4-methoxyphenyl)ethanone
CID 86080929
2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one
CID 101453823
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
(4-methoxyphenyl)-oxomethanesulfonyl chloride
CID 21104949
1-(4-methoxyphenyl)-2-methylsulfonylpropan-1-one
CID 62786269
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate
CID 13311957
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
CID 129261159
1-(4-methoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 19866956

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone?
The IUPAC name of 2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone (CID 102549721) is 2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone.
What is the SMILES notation for 2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone?
The canonical SMILES for 2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone is COc1ccc(C(=O)C(Cl)(I)S(C)(=O)=O)cc1.
What is the InChIKey of 2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone?
The InChIKey is GLJPDHZNEABXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClIO4S/c1-16-8-5-3-7(4-6-8)9(13)10(11,12)17(2,14)15/h3-6H,1-2H3.
What are the key properties of 2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone?
2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone has a molecular weight of 388.61 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone is sourced from PubChem (CID 102549721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).