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

C9H13IO4S — CID 11727627

IUPAC[ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCCI(O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H13IO4S/c1-3-10(11)14-15(12,13)9-6-4-8(2)5-7-9/h4-7,11H,3H2,1-2H3
InChIKeyOSKGEMWVJYQQAH-UHFFFAOYSA-N
MW344.17 g/mol
LogP2.05
Rot. Bonds4

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

[ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 11727627) has the molecular formula C9H13IO4S and a molecular weight of 344.17 g/mol. Its IUPAC name is [ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate
PubChem CID11727627
Molecular FormulaC9H13IO4S
Molecular Weight344.17 g/mol
Exact Mass343.96
IUPAC Name[ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate
SMILESCCI(O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H13IO4S/c1-3-10(11)14-15(12,13)9-6-4-8(2)5-7-9/h4-7,11H,3H2,1-2H3
InChIKeyOSKGEMWVJYQQAH-UHFFFAOYSA-N
XLogP2.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
[hydroxy-(3-methylphenyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
CID 13334086
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
[hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate
CID 140701951
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157

Frequently Asked Questions

What is the IUPAC name of [ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate (CID 11727627) is [ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate is CCI(O)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is OSKGEMWVJYQQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IO4S/c1-3-10(11)14-15(12,13)9-6-4-8(2)5-7-9/h4-7,11H,3H2,1-2H3.
What are the key properties of [ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate?
[ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 344.17 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(hydroxy)-λ3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11727627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).