[(3R)-undec-1-yn-3-yl] methanesulfonate

C12H22O3S — CID 134884630

IUPAC[(3R)-undec-1-yn-3-yl] methanesulfonate
SMILESC#C[C@@H](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/t12-/m0/s1
InChIKeyBVVYJCXKNZISDF-LBPRGKRZSA-N
MW246.37 g/mol
LogP2.71
Rot. Bonds9

About [(3R)-undec-1-yn-3-yl] methanesulfonate

[(3R)-undec-1-yn-3-yl] methanesulfonate (PubChem CID 134884630) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is [(3R)-undec-1-yn-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-undec-1-yn-3-yl] methanesulfonate
PubChem CID134884630
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name[(3R)-undec-1-yn-3-yl] methanesulfonate
SMILESC#C[C@@H](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/t12-/m0/s1
InChIKeyBVVYJCXKNZISDF-LBPRGKRZSA-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'}

Analyze [(3R)-undec-1-yn-3-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-undec-1-yn-3-yl] methanesulfonate?
The IUPAC name of [(3R)-undec-1-yn-3-yl] methanesulfonate (CID 134884630) is [(3R)-undec-1-yn-3-yl] methanesulfonate.
What is the SMILES notation for [(3R)-undec-1-yn-3-yl] methanesulfonate?
The canonical SMILES for [(3R)-undec-1-yn-3-yl] methanesulfonate is C#C[C@@H](CCCCCCCC)OS(C)(=O)=O.
What is the InChIKey of [(3R)-undec-1-yn-3-yl] methanesulfonate?
The InChIKey is BVVYJCXKNZISDF-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of [(3R)-undec-1-yn-3-yl] methanesulfonate?
[(3R)-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 [(3R)-undec-1-yn-3-yl] methanesulfonate is sourced from PubChem (CID 134884630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).