3-chloro-2-iodobenzenesulfonic acid

C6H4ClIO3S — CID 151573815

IUPAC3-chloro-2-iodobenzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Cl)c1I
InChIInChI=1S/C6H4ClIO3S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3H,(H,9,10,11)
InChIKeyQEZZVLHJXBBYPC-UHFFFAOYSA-N
MW318.52 g/mol
LogP2.19
Rot. Bonds1

About 3-chloro-2-iodobenzenesulfonic acid

3-chloro-2-iodobenzenesulfonic acid (PubChem CID 151573815) has the molecular formula C6H4ClIO3S and a molecular weight of 318.52 g/mol. Its IUPAC name is 3-chloro-2-iodobenzenesulfonic acid.

Molecular Properties

Compound Name3-chloro-2-iodobenzenesulfonic acid
PubChem CID151573815
Molecular FormulaC6H4ClIO3S
Molecular Weight318.52 g/mol
Exact Mass317.86
IUPAC Name3-chloro-2-iodobenzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Cl)c1I
InChIInChI=1S/C6H4ClIO3S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3H,(H,9,10,11)
InChIKeyQEZZVLHJXBBYPC-UHFFFAOYSA-N
XLogP2.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.52
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-iodobenzenesulfonic acid?
The IUPAC name of 3-chloro-2-iodobenzenesulfonic acid (CID 151573815) is 3-chloro-2-iodobenzenesulfonic acid.
What is the SMILES notation for 3-chloro-2-iodobenzenesulfonic acid?
The canonical SMILES for 3-chloro-2-iodobenzenesulfonic acid is O=S(=O)(O)c1cccc(Cl)c1I.
What is the InChIKey of 3-chloro-2-iodobenzenesulfonic acid?
The InChIKey is QEZZVLHJXBBYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClIO3S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3H,(H,9,10,11).
What are the key properties of 3-chloro-2-iodobenzenesulfonic acid?
3-chloro-2-iodobenzenesulfonic acid has a molecular weight of 318.52 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-iodobenzenesulfonic acid is sourced from PubChem (CID 151573815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).