pent-3-yn-2-yl methanesulfonate

C6H10O3S — CID 12937814

IUPACpent-3-yn-2-yl methanesulfonate
SMILESCC#CC(C)OS(C)(=O)=O
InChIInChI=1S/C6H10O3S/c1-4-5-6(2)9-10(3,7)8/h6H,1-3H3
InChIKeyJIYRRPCHKADHPD-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.37
Rot. Bonds2

About pent-3-yn-2-yl methanesulfonate

pent-3-yn-2-yl methanesulfonate (PubChem CID 12937814) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is pent-3-yn-2-yl methanesulfonate.

Molecular Properties

Compound Namepent-3-yn-2-yl methanesulfonate
PubChem CID12937814
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Namepent-3-yn-2-yl methanesulfonate
SMILESCC#CC(C)OS(C)(=O)=O
InChIInChI=1S/C6H10O3S/c1-4-5-6(2)9-10(3,7)8/h6H,1-3H3
InChIKeyJIYRRPCHKADHPD-UHFFFAOYSA-N
XLogP0.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 pent-3-yn-2-yl methanesulfonate?
The IUPAC name of pent-3-yn-2-yl methanesulfonate (CID 12937814) is pent-3-yn-2-yl methanesulfonate.
What is the SMILES notation for pent-3-yn-2-yl methanesulfonate?
The canonical SMILES for pent-3-yn-2-yl methanesulfonate is CC#CC(C)OS(C)(=O)=O.
What is the InChIKey of pent-3-yn-2-yl methanesulfonate?
The InChIKey is JIYRRPCHKADHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-4-5-6(2)9-10(3,7)8/h6H,1-3H3.
What are the key properties of pent-3-yn-2-yl methanesulfonate?
pent-3-yn-2-yl methanesulfonate has a molecular weight of 162.21 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-3-yn-2-yl methanesulfonate is sourced from PubChem (CID 12937814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).