1-cyclohexylprop-2-ynyl methanesulfonate

C10H16O3S — CID 90340295

IUPAC1-cyclohexylprop-2-ynyl methanesulfonate
SMILESC#CC(OS(C)(=O)=O)C1CCCCC1
InChIInChI=1S/C10H16O3S/c1-3-10(13-14(2,11)12)9-7-5-4-6-8-9/h1,9-10H,4-8H2,2H3
InChIKeyGSEQQWLNSUEZQE-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.54
Rot. Bonds3

About 1-cyclohexylprop-2-ynyl methanesulfonate

1-cyclohexylprop-2-ynyl methanesulfonate (PubChem CID 90340295) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 1-cyclohexylprop-2-ynyl methanesulfonate.

Molecular Properties

Compound Name1-cyclohexylprop-2-ynyl methanesulfonate
PubChem CID90340295
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name1-cyclohexylprop-2-ynyl methanesulfonate
SMILESC#CC(OS(C)(=O)=O)C1CCCCC1
InChIInChI=1S/C10H16O3S/c1-3-10(13-14(2,11)12)9-7-5-4-6-8-9/h1,9-10H,4-8H2,2H3
InChIKeyGSEQQWLNSUEZQE-UHFFFAOYSA-N
XLogP1.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-cyclohexylprop-2-ynyl methanesulfonate?
The IUPAC name of 1-cyclohexylprop-2-ynyl methanesulfonate (CID 90340295) is 1-cyclohexylprop-2-ynyl methanesulfonate.
What is the SMILES notation for 1-cyclohexylprop-2-ynyl methanesulfonate?
The canonical SMILES for 1-cyclohexylprop-2-ynyl methanesulfonate is C#CC(OS(C)(=O)=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexylprop-2-ynyl methanesulfonate?
The InChIKey is GSEQQWLNSUEZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-3-10(13-14(2,11)12)9-7-5-4-6-8-9/h1,9-10H,4-8H2,2H3.
What are the key properties of 1-cyclohexylprop-2-ynyl methanesulfonate?
1-cyclohexylprop-2-ynyl methanesulfonate has a molecular weight of 216.30 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylprop-2-ynyl methanesulfonate is sourced from PubChem (CID 90340295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).