2,5-diiodo-4-methylbenzenesulfonic acid

C7H6I2O3S — CID 87444662

IUPAC2,5-diiodo-4-methylbenzenesulfonic acid
SMILESCc1cc(I)c(S(=O)(=O)O)cc1I
InChIInChI=1S/C7H6I2O3S/c1-4-2-6(9)7(3-5(4)8)13(10,11)12/h2-3H,1H3,(H,10,11,12)
InChIKeyXLNIWZYUUQWRRL-UHFFFAOYSA-N
MW424.00 g/mol
LogP2.45
Rot. Bonds1

About 2,5-diiodo-4-methylbenzenesulfonic acid

2,5-diiodo-4-methylbenzenesulfonic acid (PubChem CID 87444662) has the molecular formula C7H6I2O3S and a molecular weight of 424.00 g/mol. Its IUPAC name is 2,5-diiodo-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2,5-diiodo-4-methylbenzenesulfonic acid
PubChem CID87444662
Molecular FormulaC7H6I2O3S
Molecular Weight424.00 g/mol
Exact Mass423.81
IUPAC Name2,5-diiodo-4-methylbenzenesulfonic acid
SMILESCc1cc(I)c(S(=O)(=O)O)cc1I
InChIInChI=1S/C7H6I2O3S/c1-4-2-6(9)7(3-5(4)8)13(10,11)12/h2-3H,1H3,(H,10,11,12)
InChIKeyXLNIWZYUUQWRRL-UHFFFAOYSA-N
XLogP2.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.00
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-iodo-4-methylbenzenesulfonamide
CID 171033366
7-iodo-3-methylnaphthalene-1-sulfonic acid
CID 90369019
2,5-dihydroxy-4-methylbenzenesulfonic acid
CID 18724887
2-bromo-4-iodo-5-methylbenzenesulfonyl chloride
CID 171000930
4-chloro-2,5-dimethylbenzenesulfonic acid
CID 14910662
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid
CID 163837989
azane;4-hydroxy-6-methylbenzene-1,3-disulfonic acid
CID 146681212
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2-methylbenzenesulfonic acid
CID 6925
aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
CID 119057750

Frequently Asked Questions

What is the IUPAC name of 2,5-diiodo-4-methylbenzenesulfonic acid?
The IUPAC name of 2,5-diiodo-4-methylbenzenesulfonic acid (CID 87444662) is 2,5-diiodo-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2,5-diiodo-4-methylbenzenesulfonic acid?
The canonical SMILES for 2,5-diiodo-4-methylbenzenesulfonic acid is Cc1cc(I)c(S(=O)(=O)O)cc1I.
What is the InChIKey of 2,5-diiodo-4-methylbenzenesulfonic acid?
The InChIKey is XLNIWZYUUQWRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6I2O3S/c1-4-2-6(9)7(3-5(4)8)13(10,11)12/h2-3H,1H3,(H,10,11,12).
What are the key properties of 2,5-diiodo-4-methylbenzenesulfonic acid?
2,5-diiodo-4-methylbenzenesulfonic acid has a molecular weight of 424.00 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diiodo-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87444662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).