[(4R)-undec-2-yn-4-yl] methanesulfonate

C12H22O3S — CID 10377275

IUPAC[(4R)-undec-2-yn-4-yl] methanesulfonate
SMILESCC#C[C@@H](CCCCCCC)OS(C)(=O)=O
InChIInChI=1S/C12H22O3S/c1-4-6-7-8-9-11-12(10-5-2)15-16(3,13)14/h12H,4,6-9,11H2,1-3H3/t12-/m0/s1
InChIKeyHUHVQSUQEWUKDA-LBPRGKRZSA-N
MW246.37 g/mol
LogP2.71
Rot. Bonds8

About [(4R)-undec-2-yn-4-yl] methanesulfonate

[(4R)-undec-2-yn-4-yl] methanesulfonate (PubChem CID 10377275) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is [(4R)-undec-2-yn-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(4R)-undec-2-yn-4-yl] methanesulfonate
PubChem CID10377275
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name[(4R)-undec-2-yn-4-yl] methanesulfonate
SMILESCC#C[C@@H](CCCCCCC)OS(C)(=O)=O
InChIInChI=1S/C12H22O3S/c1-4-6-7-8-9-11-12(10-5-2)15-16(3,13)14/h12H,4,6-9,11H2,1-3H3/t12-/m0/s1
InChIKeyHUHVQSUQEWUKDA-LBPRGKRZSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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 [(4R)-undec-2-yn-4-yl] methanesulfonate?
The IUPAC name of [(4R)-undec-2-yn-4-yl] methanesulfonate (CID 10377275) is [(4R)-undec-2-yn-4-yl] methanesulfonate.
What is the SMILES notation for [(4R)-undec-2-yn-4-yl] methanesulfonate?
The canonical SMILES for [(4R)-undec-2-yn-4-yl] methanesulfonate is CC#C[C@@H](CCCCCCC)OS(C)(=O)=O.
What is the InChIKey of [(4R)-undec-2-yn-4-yl] methanesulfonate?
The InChIKey is HUHVQSUQEWUKDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H22O3S/c1-4-6-7-8-9-11-12(10-5-2)15-16(3,13)14/h12H,4,6-9,11H2,1-3H3/t12-/m0/s1.
What are the key properties of [(4R)-undec-2-yn-4-yl] methanesulfonate?
[(4R)-undec-2-yn-4-yl] methanesulfonate has a molecular weight of 246.37 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-undec-2-yn-4-yl] methanesulfonate is sourced from PubChem (CID 10377275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).