dec-9-ynyl methanesulfonate

C11H20O3S — CID 121216247

IUPACdec-9-ynyl methanesulfonate
SMILESC#CCCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C11H20O3S/c1-3-4-5-6-7-8-9-10-11-14-15(2,12)13/h1H,4-11H2,2H3
InChIKeyVFTBLOQEIJITAI-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.33
Rot. Bonds9

About dec-9-ynyl methanesulfonate

dec-9-ynyl methanesulfonate (PubChem CID 121216247) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is dec-9-ynyl methanesulfonate.

Molecular Properties

Compound Namedec-9-ynyl methanesulfonate
PubChem CID121216247
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Namedec-9-ynyl methanesulfonate
SMILESC#CCCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C11H20O3S/c1-3-4-5-6-7-8-9-10-11-14-15(2,12)13/h1H,4-11H2,2H3
InChIKeyVFTBLOQEIJITAI-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.33
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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Related Compounds

Dodecyl methanesulfonate
CID 247385
1-Tetradecanol, methanesulfonate
CID 138691
Nonyl methanesulfonate
CID 15669353
Undecyl methanesulfonate
CID 2817960
Decyl methanesulfonate
CID 5235508
Undec-1-yn-3-yl methanesulfonate
CID 10332179
Heptyl methanesulfonate
CID 11528510
Octyl methanesulfonate
CID 11790439
10-Undecyne methanesulfonate
CID 91620711
Decyl methanesulfinate
CID 317052
[(4R)-undec-2-yn-4-yl] methanesulfonate
CID 10377275
Oct-1-yn-3-yl methanesulfonate
CID 12814494

Frequently Asked Questions

What is the IUPAC name of dec-9-ynyl methanesulfonate?
The IUPAC name of dec-9-ynyl methanesulfonate (CID 121216247) is dec-9-ynyl methanesulfonate.
What is the SMILES notation for dec-9-ynyl methanesulfonate?
The canonical SMILES for dec-9-ynyl methanesulfonate is C#CCCCCCCCCOS(C)(=O)=O.
What is the InChIKey of dec-9-ynyl methanesulfonate?
The InChIKey is VFTBLOQEIJITAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-3-4-5-6-7-8-9-10-11-14-15(2,12)13/h1H,4-11H2,2H3.
What are the key properties of dec-9-ynyl methanesulfonate?
dec-9-ynyl methanesulfonate has a molecular weight of 232.34 g/mol, XLogP of 2.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dec-9-ynyl methanesulfonate is sourced from PubChem (CID 121216247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).