2-iodylbenzenesulfonic acid

C6H5IO5S — CID 23357018

IUPAC2-iodylbenzenesulfonic acid
SMILESO=I(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C6H5IO5S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H,10,11,12)
InChIKeyICEKPOLZALSHSK-UHFFFAOYSA-N
MW316.07 g/mol
LogP1.30
Rot. Bonds2

About 2-iodylbenzenesulfonic acid

2-iodylbenzenesulfonic acid (PubChem CID 23357018) has the molecular formula C6H5IO5S and a molecular weight of 316.07 g/mol. Its IUPAC name is 2-iodylbenzenesulfonic acid.

Molecular Properties

Compound Name2-iodylbenzenesulfonic acid
PubChem CID23357018
Molecular FormulaC6H5IO5S
Molecular Weight316.07 g/mol
Exact Mass315.89
IUPAC Name2-iodylbenzenesulfonic acid
SMILESO=I(=O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C6H5IO5S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H,10,11,12)
InChIKeyICEKPOLZALSHSK-UHFFFAOYSA-N
XLogP1.30
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.07
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodylbenzenesulfonic acid?
The IUPAC name of 2-iodylbenzenesulfonic acid (CID 23357018) is 2-iodylbenzenesulfonic acid.
What is the SMILES notation for 2-iodylbenzenesulfonic acid?
The canonical SMILES for 2-iodylbenzenesulfonic acid is O=I(=O)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-iodylbenzenesulfonic acid?
The InChIKey is ICEKPOLZALSHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IO5S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H,10,11,12).
What are the key properties of 2-iodylbenzenesulfonic acid?
2-iodylbenzenesulfonic acid has a molecular weight of 316.07 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodylbenzenesulfonic acid is sourced from PubChem (CID 23357018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).