pent-1-enyl methanesulfonate

C6H12O3S — CID 86627662

IUPACpent-1-enyl methanesulfonate
SMILESCCCC=COS(C)(=O)=O
InChIInChI=1S/C6H12O3S/c1-3-4-5-6-9-10(2,7)8/h5-6H,3-4H2,1-2H3
InChIKeyZMYWWEPYUKOTNF-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.28
Rot. Bonds4

About pent-1-enyl methanesulfonate

pent-1-enyl methanesulfonate (PubChem CID 86627662) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is pent-1-enyl methanesulfonate.

Molecular Properties

Compound Namepent-1-enyl methanesulfonate
PubChem CID86627662
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Namepent-1-enyl methanesulfonate
SMILESCCCC=COS(C)(=O)=O
InChIInChI=1S/C6H12O3S/c1-3-4-5-6-9-10(2,7)8/h5-6H,3-4H2,1-2H3
InChIKeyZMYWWEPYUKOTNF-UHFFFAOYSA-N
XLogP1.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pent-1-enyl methanesulfonate?
The IUPAC name of pent-1-enyl methanesulfonate (CID 86627662) is pent-1-enyl methanesulfonate.
What is the SMILES notation for pent-1-enyl methanesulfonate?
The canonical SMILES for pent-1-enyl methanesulfonate is CCCC=COS(C)(=O)=O.
What is the InChIKey of pent-1-enyl methanesulfonate?
The InChIKey is ZMYWWEPYUKOTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-4-5-6-9-10(2,7)8/h5-6H,3-4H2,1-2H3.
What are the key properties of pent-1-enyl methanesulfonate?
pent-1-enyl methanesulfonate has a molecular weight of 164.23 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-enyl methanesulfonate is sourced from PubChem (CID 86627662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).