[(E)-hex-4-enyl] methanesulfonate

C7H14O3S — CID 12964203

IUPAC[(E)-hex-4-enyl] methanesulfonate
SMILESC/C=C/CCCOS(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-3-4-5-6-7-10-11(2,8)9/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeyZHVIAXMWQPICEG-ONEGZZNKSA-N
MW178.25 g/mol
LogP1.32
Rot. Bonds5

About [(E)-hex-4-enyl] methanesulfonate

[(E)-hex-4-enyl] methanesulfonate (PubChem CID 12964203) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is [(E)-hex-4-enyl] methanesulfonate.

Molecular Properties

Compound Name[(E)-hex-4-enyl] methanesulfonate
PubChem CID12964203
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name[(E)-hex-4-enyl] methanesulfonate
SMILESC/C=C/CCCOS(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-3-4-5-6-7-10-11(2,8)9/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeyZHVIAXMWQPICEG-ONEGZZNKSA-N
XLogP1.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-hex-4-enyl] methanesulfonate?
The IUPAC name of [(E)-hex-4-enyl] methanesulfonate (CID 12964203) is [(E)-hex-4-enyl] methanesulfonate.
What is the SMILES notation for [(E)-hex-4-enyl] methanesulfonate?
The canonical SMILES for [(E)-hex-4-enyl] methanesulfonate is C/C=C/CCCOS(C)(=O)=O.
What is the InChIKey of [(E)-hex-4-enyl] methanesulfonate?
The InChIKey is ZHVIAXMWQPICEG-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-4-5-6-7-10-11(2,8)9/h3-4H,5-7H2,1-2H3/b4-3+.
What are the key properties of [(E)-hex-4-enyl] methanesulfonate?
[(E)-hex-4-enyl] methanesulfonate has a molecular weight of 178.25 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-4-enyl] methanesulfonate is sourced from PubChem (CID 12964203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).