undec-1-yn-3-yl methanesulfonate

C12H22O3S — CID 10332179

IUPACundec-1-yn-3-yl methanesulfonate
SMILESC#CC(CCCCCCCC)OS(C)(=O)=O
InChIInChI=1S/C12H22O3S/c1-4-6-7-8-9-10-11-12(5-2)15-16(3,13)14/h2,12H,4,6-11H2,1,3H3
InChIKeyBVVYJCXKNZISDF-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.71
Rot. Bonds9

About undec-1-yn-3-yl methanesulfonate

undec-1-yn-3-yl methanesulfonate (PubChem CID 10332179) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is undec-1-yn-3-yl methanesulfonate.

Molecular Properties

Compound Nameundec-1-yn-3-yl methanesulfonate
PubChem CID10332179
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Nameundec-1-yn-3-yl methanesulfonate
SMILESC#CC(CCCCCCCC)OS(C)(=O)=O
InChIInChI=1S/C12H22O3S/c1-4-6-7-8-9-10-11-12(5-2)15-16(3,13)14/h2,12H,4,6-11H2,1,3H3
InChIKeyBVVYJCXKNZISDF-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.71
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 undec-1-yn-3-yl methanesulfonate?
The IUPAC name of undec-1-yn-3-yl methanesulfonate (CID 10332179) is undec-1-yn-3-yl methanesulfonate.
What is the SMILES notation for undec-1-yn-3-yl methanesulfonate?
The canonical SMILES for undec-1-yn-3-yl methanesulfonate is C#CC(CCCCCCCC)OS(C)(=O)=O.
What is the InChIKey of undec-1-yn-3-yl methanesulfonate?
The InChIKey is BVVYJCXKNZISDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-4-6-7-8-9-10-11-12(5-2)15-16(3,13)14/h2,12H,4,6-11H2,1,3H3.
What are the key properties of undec-1-yn-3-yl methanesulfonate?
undec-1-yn-3-yl methanesulfonate has a molecular weight of 246.37 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undec-1-yn-3-yl methanesulfonate is sourced from PubChem (CID 10332179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).