but-3-ynyl methanesulfonate

C5H8O3S — CID 11378578

IUPACbut-3-ynyl methanesulfonate
SMILESC#CCCOS(C)(=O)=O
InChIInChI=1S/C5H8O3S/c1-3-4-5-8-9(2,6)7/h1H,4-5H2,2H3
InChIKeyAPJYYFNGGGLDJF-UHFFFAOYSA-N
MW148.18 g/mol
LogP-0.01
Rot. Bonds3

About but-3-ynyl methanesulfonate

but-3-ynyl methanesulfonate (PubChem CID 11378578) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is but-3-ynyl methanesulfonate.

Molecular Properties

Compound Namebut-3-ynyl methanesulfonate
PubChem CID11378578
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Namebut-3-ynyl methanesulfonate
SMILESC#CCCOS(C)(=O)=O
InChIInChI=1S/C5H8O3S/c1-3-4-5-8-9(2,6)7/h1H,4-5H2,2H3
InChIKeyAPJYYFNGGGLDJF-UHFFFAOYSA-N
XLogP-0.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-ynyl methanesulfonate?
The IUPAC name of but-3-ynyl methanesulfonate (CID 11378578) is but-3-ynyl methanesulfonate.
What is the SMILES notation for but-3-ynyl methanesulfonate?
The canonical SMILES for but-3-ynyl methanesulfonate is C#CCCOS(C)(=O)=O.
What is the InChIKey of but-3-ynyl methanesulfonate?
The InChIKey is APJYYFNGGGLDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-3-4-5-8-9(2,6)7/h1H,4-5H2,2H3.
What are the key properties of but-3-ynyl methanesulfonate?
but-3-ynyl methanesulfonate has a molecular weight of 148.18 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl methanesulfonate is sourced from PubChem (CID 11378578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).