1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate

C25H53IO5S — CID 157496214

IUPAC1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate
SMILESCCCCOCCCCCCCCI.CCCCOCCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C13H28O4S.C12H25IO/c1-3-4-11-16-12-9-7-5-6-8-10-13-17-18(2,14)15;1-2-3-11-14-12-9-7-5-4-6-8-10-13/h3-13H2,1-2H3;2-12H2,1H3
InChIKeyBXWBQMBCHBZTKW-UHFFFAOYSA-N
MW592.67 g/mol
LogP7.70
Rot. Bonds24

About 1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate

1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate (PubChem CID 157496214) has the molecular formula C25H53IO5S and a molecular weight of 592.67 g/mol. Its IUPAC name is 1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate.

Molecular Properties

Compound Name1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate
PubChem CID157496214
Molecular FormulaC25H53IO5S
Molecular Weight592.67 g/mol
Exact Mass592.27
IUPAC Name1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate
SMILESCCCCOCCCCCCCCI.CCCCOCCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C13H28O4S.C12H25IO/c1-3-4-11-16-12-9-7-5-6-8-10-13-17-18(2,14)15;1-2-3-11-14-12-9-7-5-4-6-8-10-13/h3-13H2,1-2H3;2-12H2,1H3
InChIKeyBXWBQMBCHBZTKW-UHFFFAOYSA-N
XLogP7.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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methane;pentyl methanesulfonate
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2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate
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sodium 12-butoxydodecyl sulfate
CID 170847606
bis(3-hexoxypropyl) sulfate
CID 139845289
chromium;4-methylsulfonyloxybutyl methanesulfonate
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icos-11-enyl methanesulfonate
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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate?
The IUPAC name of 1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate (CID 157496214) is 1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate.
What is the SMILES notation for 1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate?
The canonical SMILES for 1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate is CCCCOCCCCCCCCI.CCCCOCCCCCCCCOS(C)(=O)=O.
What is the InChIKey of 1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate?
The InChIKey is BXWBQMBCHBZTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4S.C12H25IO/c1-3-4-11-16-12-9-7-5-6-8-10-13-17-18(2,14)15;1-2-3-11-14-12-9-7-5-4-6-8-10-13/h3-13H2,1-2H3;2-12H2,1H3.
What are the key properties of 1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate?
1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate has a molecular weight of 592.67 g/mol, XLogP of 7.70, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate is sourced from PubChem (CID 157496214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).