4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid

C14H13IO6S2 — CID 171721679

IUPAC4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)cc(C)c1OS(=O)(=O)c1ccccc1I
InChIInChI=1S/C14H13IO6S2/c1-9-7-11(22(16,17)18)8-10(2)14(9)21-23(19,20)13-6-4-3-5-12(13)15/h3-8H,1-2H3,(H,16,17,18)
InChIKeyWHOYJNSRVHOIBW-UHFFFAOYSA-N
MW468.29 g/mol
LogP2.92
Rot. Bonds4

About 4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid

4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid (PubChem CID 171721679) has the molecular formula C14H13IO6S2 and a molecular weight of 468.29 g/mol. Its IUPAC name is 4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid
PubChem CID171721679
Molecular FormulaC14H13IO6S2
Molecular Weight468.29 g/mol
Exact Mass467.92
IUPAC Name4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)cc(C)c1OS(=O)(=O)c1ccccc1I
InChIInChI=1S/C14H13IO6S2/c1-9-7-11(22(16,17)18)8-10(2)14(9)21-23(19,20)13-6-4-3-5-12(13)15/h3-8H,1-2H3,(H,16,17,18)
InChIKeyWHOYJNSRVHOIBW-UHFFFAOYSA-N
XLogP2.92
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid?
The IUPAC name of 4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid (CID 171721679) is 4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid.
What is the SMILES notation for 4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid?
The canonical SMILES for 4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)cc(C)c1OS(=O)(=O)c1ccccc1I.
What is the InChIKey of 4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid?
The InChIKey is WHOYJNSRVHOIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IO6S2/c1-9-7-11(22(16,17)18)8-10(2)14(9)21-23(19,20)13-6-4-3-5-12(13)15/h3-8H,1-2H3,(H,16,17,18).
What are the key properties of 4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid?
4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid has a molecular weight of 468.29 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodophenyl)sulfonyloxy-3,5-dimethylbenzenesulfonic acid is sourced from PubChem (CID 171721679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).