2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid

C6H11IO5S — CID 71325119

IUPAC2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid
SMILESCS(=O)(=O)O.OCCOCC#CI
InChIInChI=1S/C5H7IO2.CH4O3S/c6-2-1-4-8-5-3-7;1-5(2,3)4/h7H,3-5H2;1H3,(H,2,3,4)
InChIKeyLJRAEHPBGOQFHG-UHFFFAOYSA-N
MW322.12 g/mol
LogP-0.10
Rot. Bonds3

About 2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid

2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid (PubChem CID 71325119) has the molecular formula C6H11IO5S and a molecular weight of 322.12 g/mol. Its IUPAC name is 2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid.

Molecular Properties

Compound Name2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid
PubChem CID71325119
Molecular FormulaC6H11IO5S
Molecular Weight322.12 g/mol
Exact Mass321.94
IUPAC Name2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid
SMILESCS(=O)(=O)O.OCCOCC#CI
InChIInChI=1S/C5H7IO2.CH4O3S/c6-2-1-4-8-5-3-7;1-5(2,3)4/h7H,3-5H2;1H3,(H,2,3,4)
InChIKeyLJRAEHPBGOQFHG-UHFFFAOYSA-N
XLogP-0.10
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-iodoprop-2-ynoxy)ethoxy]ethanol
CID 71359998
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;methanesulfonic acid
CID 87626226
2-[2-[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]but-2-ynoxy]ethoxy]ethoxy]ethanol
CID 12527705
4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid
CID 88825749
2-[2-hydroxyethoxy(methyl)amino]oxyethanol;methanesulfonic acid
CID 175015105
2-ethoxyethanol;sulfuric acid
CID 87749123
4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium
CID 2780167
methanesulfonic acid;2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethanol
CID 71342368
1-iodo-3-(3-iodoprop-2-ynoxymethoxy)prop-1-yne
CID 87993141
3-propoxyprop-1-yne-1-sulfonic acid
CID 174449204
methanesulfonic acid;4-methoxybut-2-yn-1-ol
CID 71346842
2-[2-[2-[2-[2-[2-(2-amino-2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;methanesulfonic acid
CID 131724033

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid?
The IUPAC name of 2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid (CID 71325119) is 2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid.
What is the SMILES notation for 2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid?
The canonical SMILES for 2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid is CS(=O)(=O)O.OCCOCC#CI.
What is the InChIKey of 2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid?
The InChIKey is LJRAEHPBGOQFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IO2.CH4O3S/c6-2-1-4-8-5-3-7;1-5(2,3)4/h7H,3-5H2;1H3,(H,2,3,4).
What are the key properties of 2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid?
2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid has a molecular weight of 322.12 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid is sourced from PubChem (CID 71325119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).