[(4-chlorophenyl)-hydroxy-λ3-iodanyl] 4-methylbenzenesulfonate

C13H12ClIO4S — CID 3845877

IUPAC[(4-chlorophenyl)-hydroxy-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H12ClIO4S/c1-10-2-8-13(9-3-10)20(17,18)19-15(16)12-6-4-11(14)5-7-12/h2-9,16H,1H3
InChIKeyOWPRSCCPPPIXLY-UHFFFAOYSA-N
MW426.66 g/mol
LogP3.55
Rot. Bonds4

About [(4-chlorophenyl)-hydroxy-λ3-iodanyl] 4-methylbenzenesulfonate

[(4-chlorophenyl)-hydroxy-λ3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 3845877) has the molecular formula C13H12ClIO4S and a molecular weight of 426.66 g/mol. Its IUPAC name is [(4-chlorophenyl)-hydroxy-λ3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4-chlorophenyl)-hydroxy-λ3-iodanyl] 4-methylbenzenesulfonate
PubChem CID3845877
Molecular FormulaC13H12ClIO4S
Molecular Weight426.66 g/mol
Exact Mass425.92
IUPAC Name[(4-chlorophenyl)-hydroxy-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OI(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H12ClIO4S/c1-10-2-8-13(9-3-10)20(17,18)19-15(16)12-6-4-11(14)5-7-12/h2-9,16H,1H3
InChIKeyOWPRSCCPPPIXLY-UHFFFAOYSA-N
XLogP3.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.66
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)-hydroxy-λ3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(4-chlorophenyl)-hydroxy-λ3-iodanyl] 4-methylbenzenesulfonate (CID 3845877) is [(4-chlorophenyl)-hydroxy-λ3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4-chlorophenyl)-hydroxy-λ3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4-chlorophenyl)-hydroxy-λ3-iodanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OI(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(4-chlorophenyl)-hydroxy-λ3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is OWPRSCCPPPIXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIO4S/c1-10-2-8-13(9-3-10)20(17,18)19-15(16)12-6-4-11(14)5-7-12/h2-9,16H,1H3.
What are the key properties of [(4-chlorophenyl)-hydroxy-λ3-iodanyl] 4-methylbenzenesulfonate?
[(4-chlorophenyl)-hydroxy-λ3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 426.66 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)-hydroxy-λ3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3845877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).