2-iodo-6-methyl-4-methylsulfonylphenol

C8H9IO3S — CID 126611860

IUPAC2-iodo-6-methyl-4-methylsulfonylphenol
SMILESCc1cc(S(C)(=O)=O)cc(I)c1O
InChIInChI=1S/C8H9IO3S/c1-5-3-6(13(2,11)12)4-7(9)8(5)10/h3-4,10H,1-2H3
InChIKeyMGLNHHQNLPAZCT-UHFFFAOYSA-N
MW312.13 g/mol
LogP1.71
Rot. Bonds1

About 2-iodo-6-methyl-4-methylsulfonylphenol

2-iodo-6-methyl-4-methylsulfonylphenol (PubChem CID 126611860) has the molecular formula C8H9IO3S and a molecular weight of 312.13 g/mol. Its IUPAC name is 2-iodo-6-methyl-4-methylsulfonylphenol.

Molecular Properties

Compound Name2-iodo-6-methyl-4-methylsulfonylphenol
PubChem CID126611860
Molecular FormulaC8H9IO3S
Molecular Weight312.13 g/mol
Exact Mass311.93
IUPAC Name2-iodo-6-methyl-4-methylsulfonylphenol
SMILESCc1cc(S(C)(=O)=O)cc(I)c1O
InChIInChI=1S/C8H9IO3S/c1-5-3-6(13(2,11)12)4-7(9)8(5)10/h3-4,10H,1-2H3
InChIKeyMGLNHHQNLPAZCT-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-methyl-4-methylsulfonylphenol?
The IUPAC name of 2-iodo-6-methyl-4-methylsulfonylphenol (CID 126611860) is 2-iodo-6-methyl-4-methylsulfonylphenol.
What is the SMILES notation for 2-iodo-6-methyl-4-methylsulfonylphenol?
The canonical SMILES for 2-iodo-6-methyl-4-methylsulfonylphenol is Cc1cc(S(C)(=O)=O)cc(I)c1O.
What is the InChIKey of 2-iodo-6-methyl-4-methylsulfonylphenol?
The InChIKey is MGLNHHQNLPAZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IO3S/c1-5-3-6(13(2,11)12)4-7(9)8(5)10/h3-4,10H,1-2H3.
What are the key properties of 2-iodo-6-methyl-4-methylsulfonylphenol?
2-iodo-6-methyl-4-methylsulfonylphenol has a molecular weight of 312.13 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-methyl-4-methylsulfonylphenol is sourced from PubChem (CID 126611860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).