Oct-1-yn-3-yl methanesulfonate

C9H16O3S — CID 12814494

IUPACoct-1-yn-3-yl methanesulfonate
SMILESCCCCCC(C#C)OS(=O)(=O)C
InChIInChI=1S/C9H16O3S/c1-4-6-7-8-9(5-2)12-13(3,10)11/h2,9H,4,6-8H2,1,3H3
InChIKeyOUJWVDDGAWSOGY-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.10
Rot. Bonds6

About Oct-1-yn-3-yl methanesulfonate

Oct-1-yn-3-yl methanesulfonate (PubChem CID 12814494) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is oct-1-yn-3-yl methanesulfonate.

Molecular Properties

Compound NameOct-1-yn-3-yl methanesulfonate
PubChem CID12814494
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameoct-1-yn-3-yl methanesulfonate
SMILESCCCCCC(C#C)OS(=O)(=O)C
InChIInChI=1S/C9H16O3S/c1-4-6-7-8-9(5-2)12-13(3,10)11/h2,9H,4,6-8H2,1,3H3
InChIKeyOUJWVDDGAWSOGY-UHFFFAOYSA-N
XLogP2.10
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity265

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.10
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

Undec-1-yn-3-yl methanesulfonate
CID 10332179
Heptan-2-yl methanesulfonate
CID 23325563
10-Undecyne methanesulfonate
CID 91620711
Dec-9-ynyl methanesulfonate
CID 121216247
[(4R)-undec-2-yn-4-yl] methanesulfonate
CID 10377275
[(2S)-undec-3-yn-2-yl] methanesulfonate
CID 10490683
[(6R)-tridec-7-yn-6-yl] methanesulfonate
CID 13249582
[(2R)-undec-3-yn-2-yl] methanesulfonate
CID 14972293
[(3R)-undec-1-yn-3-yl] methanesulfonate
CID 134884630
[(3R)-undec-1-yn-3-yl] methanesulfinate
CID 134884953
Cyclododeca-2,8-diyn-1-yl methanesulfonate
CID 92017281
Alkyne-C6-OMs
CID 10856607

Frequently Asked Questions

What is the IUPAC name of Oct-1-yn-3-yl methanesulfonate?
The IUPAC name of Oct-1-yn-3-yl methanesulfonate (CID 12814494) is oct-1-yn-3-yl methanesulfonate.
What is the SMILES notation for Oct-1-yn-3-yl methanesulfonate?
The canonical SMILES for Oct-1-yn-3-yl methanesulfonate is CCCCCC(C#C)OS(=O)(=O)C.
What is the InChIKey of Oct-1-yn-3-yl methanesulfonate?
The InChIKey is OUJWVDDGAWSOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-4-6-7-8-9(5-2)12-13(3,10)11/h2,9H,4,6-8H2,1,3H3.
What are the key properties of Oct-1-yn-3-yl methanesulfonate?
Oct-1-yn-3-yl methanesulfonate has a molecular weight of 204.29 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Oct-1-yn-3-yl methanesulfonate is sourced from PubChem (CID 12814494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).