4-methoxy-3-methylsulfonylbenzoyl iodide

C9H9IO4S — CID 137414165

IUPAC4-methoxy-3-methylsulfonylbenzoyl iodide
SMILESCOc1ccc(C(=O)I)cc1S(C)(=O)=O
InChIInChI=1S/C9H9IO4S/c1-14-7-4-3-6(9(10)11)5-8(7)15(2,12)13/h3-5H,1-2H3
InChIKeyYMCKAWWMEQNRSB-UHFFFAOYSA-N
MW340.14 g/mol
LogP1.67
Rot. Bonds3

About 4-methoxy-3-methylsulfonylbenzoyl iodide

4-methoxy-3-methylsulfonylbenzoyl iodide (PubChem CID 137414165) has the molecular formula C9H9IO4S and a molecular weight of 340.14 g/mol. Its IUPAC name is 4-methoxy-3-methylsulfonylbenzoyl iodide.

Molecular Properties

Compound Name4-methoxy-3-methylsulfonylbenzoyl iodide
PubChem CID137414165
Molecular FormulaC9H9IO4S
Molecular Weight340.14 g/mol
Exact Mass339.93
IUPAC Name4-methoxy-3-methylsulfonylbenzoyl iodide
SMILESCOc1ccc(C(=O)I)cc1S(C)(=O)=O
InChIInChI=1S/C9H9IO4S/c1-14-7-4-3-6(9(10)11)5-8(7)15(2,12)13/h3-5H,1-2H3
InChIKeyYMCKAWWMEQNRSB-UHFFFAOYSA-N
XLogP1.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1-(4-methoxy-3-methylsulfonylphenyl)ethanone
CID 66871472
4-methoxy-3-methylsulfonyl-N,N-dipropylbenzamide
CID 110416415
4-methoxy-3-methylsulfonyl-N-(2-propan-2-yloxyethyl)benzamide
CID 110610417
N-(3-bromophenyl)-4-methoxy-3-methylsulfonylbenzamide
CID 110425977
1-(4-fluorophenyl)-2-(4-methoxy-3-methylsulfonylphenyl)ethanone
CID 165436373
5-acetyl-2-methoxybenzenesulfonyl chloride
CID 4737384
2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid
CID 117399322
(4-methoxy-3-methylsulfonylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 110631332
(5-cyclopropyl-1,2-oxazol-4-yl)-(4-methoxy-3-methylsulfonylphenyl)methanone
CID 22072925
4-methoxy-3-methylsulfonyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 110424980
1-cyclopropyl-3-(4-methoxy-3-methylsulfonylphenyl)-2-(methyliminomethyl)propane-1,3-dione
CID 54377791
4-methoxy-3-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide
CID 110675023

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methylsulfonylbenzoyl iodide?
The IUPAC name of 4-methoxy-3-methylsulfonylbenzoyl iodide (CID 137414165) is 4-methoxy-3-methylsulfonylbenzoyl iodide.
What is the SMILES notation for 4-methoxy-3-methylsulfonylbenzoyl iodide?
The canonical SMILES for 4-methoxy-3-methylsulfonylbenzoyl iodide is COc1ccc(C(=O)I)cc1S(C)(=O)=O.
What is the InChIKey of 4-methoxy-3-methylsulfonylbenzoyl iodide?
The InChIKey is YMCKAWWMEQNRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO4S/c1-14-7-4-3-6(9(10)11)5-8(7)15(2,12)13/h3-5H,1-2H3.
What are the key properties of 4-methoxy-3-methylsulfonylbenzoyl iodide?
4-methoxy-3-methylsulfonylbenzoyl iodide has a molecular weight of 340.14 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methylsulfonylbenzoyl iodide is sourced from PubChem (CID 137414165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).