(4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate

C9H11IO4S — CID 130153443

IUPAC(4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate
SMILESCc1cc(O)c(I)cc1COS(C)(=O)=O
InChIInChI=1S/C9H11IO4S/c1-6-3-9(11)8(10)4-7(6)5-14-15(2,12)13/h3-4,11H,5H2,1-2H3
InChIKeyLCMHMZJUAIYAAX-UHFFFAOYSA-N
MW342.15 g/mol
LogP1.78
Rot. Bonds3

About (4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate

(4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate (PubChem CID 130153443) has the molecular formula C9H11IO4S and a molecular weight of 342.15 g/mol. Its IUPAC name is (4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate
PubChem CID130153443
Molecular FormulaC9H11IO4S
Molecular Weight342.15 g/mol
Exact Mass341.94
IUPAC Name(4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate
SMILESCc1cc(O)c(I)cc1COS(C)(=O)=O
InChIInChI=1S/C9H11IO4S/c1-6-3-9(11)8(10)4-7(6)5-14-15(2,12)13/h3-4,11H,5H2,1-2H3
InChIKeyLCMHMZJUAIYAAX-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate?
The IUPAC name of (4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate (CID 130153443) is (4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate.
What is the SMILES notation for (4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate?
The canonical SMILES for (4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate is Cc1cc(O)c(I)cc1COS(C)(=O)=O.
What is the InChIKey of (4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate?
The InChIKey is LCMHMZJUAIYAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IO4S/c1-6-3-9(11)8(10)4-7(6)5-14-15(2,12)13/h3-4,11H,5H2,1-2H3.
What are the key properties of (4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate?
(4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate has a molecular weight of 342.15 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-5-iodo-2-methylphenyl)methyl methanesulfonate is sourced from PubChem (CID 130153443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).