2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate

C12H21IO6S — CID 88915427

IUPAC2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate
SMILESCCCCC(CC)COC(=O)COC(=O)CS(=O)(=O)I
InChIInChI=1S/C12H21IO6S/c1-3-5-6-10(4-2)7-18-11(14)8-19-12(15)9-20(13,16)17/h10H,3-9H2,1-2H3
InChIKeyAZEBQRSXMAVQIY-UHFFFAOYSA-N
MW420.27 g/mol
LogP2.05
Rot. Bonds10

About 2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate

2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate (PubChem CID 88915427) has the molecular formula C12H21IO6S and a molecular weight of 420.27 g/mol. Its IUPAC name is 2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate.

Molecular Properties

Compound Name2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate
PubChem CID88915427
Molecular FormulaC12H21IO6S
Molecular Weight420.27 g/mol
Exact Mass420.01
IUPAC Name2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate
SMILESCCCCC(CC)COC(=O)COC(=O)CS(=O)(=O)I
InChIInChI=1S/C12H21IO6S/c1-3-5-6-10(4-2)7-18-11(14)8-19-12(15)9-20(13,16)17/h10H,3-9H2,1-2H3
InChIKeyAZEBQRSXMAVQIY-UHFFFAOYSA-N
XLogP2.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate
CID 89018368
2-ethylhexyl 2-aminoacetate;sulfuric acid
CID 174848868
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998
bis(2-ethylhexyl) nonanedioate
CID 7642
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126
sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate
CID 18716855
2-ethylhexyl 3-hexylundecanoate
CID 23148711
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
2-ethylhexan-1-ol;2-ethylhexyl propanoate
CID 143702468
2-ethylhexyl 4-methylpentanoate
CID 134988368

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate?
The IUPAC name of 2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate (CID 88915427) is 2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate.
What is the SMILES notation for 2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate?
The canonical SMILES for 2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate is CCCCC(CC)COC(=O)COC(=O)CS(=O)(=O)I.
What is the InChIKey of 2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate?
The InChIKey is AZEBQRSXMAVQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO6S/c1-3-5-6-10(4-2)7-18-11(14)8-19-12(15)9-20(13,16)17/h10H,3-9H2,1-2H3.
What are the key properties of 2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate?
2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate has a molecular weight of 420.27 g/mol, XLogP of 2.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate is sourced from PubChem (CID 88915427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).