[5-bromo-2-(2-iodoethyl)phenyl] hydrogen sulfate

C8H8BrIO4S — CID 175311639

IUPAC[5-bromo-2-(2-iodoethyl)phenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1cc(Br)ccc1CCI
InChIInChI=1S/C8H8BrIO4S/c9-7-2-1-6(3-4-10)8(5-7)14-15(11,12)13/h1-2,5H,3-4H2,(H,11,12,13)
InChIKeyLJPPWZLWTKKVPG-UHFFFAOYSA-N
MW407.02 g/mol
LogP2.61
Rot. Bonds4

About [5-bromo-2-(2-iodoethyl)phenyl] hydrogen sulfate

[5-bromo-2-(2-iodoethyl)phenyl] hydrogen sulfate (PubChem CID 175311639) has the molecular formula C8H8BrIO4S and a molecular weight of 407.02 g/mol. Its IUPAC name is [5-bromo-2-(2-iodoethyl)phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[5-bromo-2-(2-iodoethyl)phenyl] hydrogen sulfate
PubChem CID175311639
Molecular FormulaC8H8BrIO4S
Molecular Weight407.02 g/mol
Exact Mass405.84
IUPAC Name[5-bromo-2-(2-iodoethyl)phenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1cc(Br)ccc1CCI
InChIInChI=1S/C8H8BrIO4S/c9-7-2-1-6(3-4-10)8(5-7)14-15(11,12)13/h1-2,5H,3-4H2,(H,11,12,13)
InChIKeyLJPPWZLWTKKVPG-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.02
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [5-bromo-2-(2-iodoethyl)phenyl] hydrogen sulfate?
The IUPAC name of [5-bromo-2-(2-iodoethyl)phenyl] hydrogen sulfate (CID 175311639) is [5-bromo-2-(2-iodoethyl)phenyl] hydrogen sulfate.
What is the SMILES notation for [5-bromo-2-(2-iodoethyl)phenyl] hydrogen sulfate?
The canonical SMILES for [5-bromo-2-(2-iodoethyl)phenyl] hydrogen sulfate is O=S(=O)(O)Oc1cc(Br)ccc1CCI.
What is the InChIKey of [5-bromo-2-(2-iodoethyl)phenyl] hydrogen sulfate?
The InChIKey is LJPPWZLWTKKVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrIO4S/c9-7-2-1-6(3-4-10)8(5-7)14-15(11,12)13/h1-2,5H,3-4H2,(H,11,12,13).
What are the key properties of [5-bromo-2-(2-iodoethyl)phenyl] hydrogen sulfate?
[5-bromo-2-(2-iodoethyl)phenyl] hydrogen sulfate has a molecular weight of 407.02 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(2-iodoethyl)phenyl] hydrogen sulfate is sourced from PubChem (CID 175311639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).