3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate

C10H9I3O3S — CID 139788027

IUPAC3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC=CC(I)(I)I)cc1
InChIInChI=1S/C10H9I3O3S/c1-8-2-4-9(5-3-8)17(14,15)16-7-6-10(11,12)13/h2-7H,1H3
InChIKeyNJHQPTPTMCHEIJ-UHFFFAOYSA-N
MW589.96 g/mol
LogP4.17
Rot. Bonds4

About 3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate

3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate (PubChem CID 139788027) has the molecular formula C10H9I3O3S and a molecular weight of 589.96 g/mol. Its IUPAC name is 3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate
PubChem CID139788027
Molecular FormulaC10H9I3O3S
Molecular Weight589.96 g/mol
Exact Mass589.74
IUPAC Name3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC=CC(I)(I)I)cc1
InChIInChI=1S/C10H9I3O3S/c1-8-2-4-9(5-3-8)17(14,15)16-7-6-10(11,12)13/h2-7H,1H3
InChIKeyNJHQPTPTMCHEIJ-UHFFFAOYSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.96
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 87702131
CID 87702131
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
deuteriomethyl 4-methylbenzenesulfonate
CID 129134824
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
1,1,2-trifluoroethoxy 4-methylbenzenesulfonate
CID 22158837
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
[2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate
CID 87536862
2,3,3-trifluoroprop-1-enyl 4-methylbenzenesulfonate
CID 85308567

Frequently Asked Questions

What is the IUPAC name of 3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate?
The IUPAC name of 3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate (CID 139788027) is 3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate?
The canonical SMILES for 3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC=CC(I)(I)I)cc1.
What is the InChIKey of 3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate?
The InChIKey is NJHQPTPTMCHEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9I3O3S/c1-8-2-4-9(5-3-8)17(14,15)16-7-6-10(11,12)13/h2-7H,1H3.
What are the key properties of 3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate?
3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate has a molecular weight of 589.96 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139788027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).