6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate

C12H20O5S — CID 121002580

IUPAC6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate
SMILESCS(=O)(=O)OCC#CCCCOC1CCCCO1
InChIInChI=1S/C12H20O5S/c1-18(13,14)17-11-6-3-2-5-9-15-12-8-4-7-10-16-12/h12H,2,4-5,7-11H2,1H3
InChIKeyKGUXZQPATJQGSW-UHFFFAOYSA-N
MW276.35 g/mol
LogP1.29
Rot. Bonds6

About 6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate

6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate (PubChem CID 121002580) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is 6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate.

Molecular Properties

Compound Name6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate
PubChem CID121002580
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate
SMILESCS(=O)(=O)OCC#CCCCOC1CCCCO1
InChIInChI=1S/C12H20O5S/c1-18(13,14)17-11-6-3-2-5-9-15-12-8-4-7-10-16-12/h12H,2,4-5,7-11H2,1H3
InChIKeyKGUXZQPATJQGSW-UHFFFAOYSA-N
XLogP1.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate?
The IUPAC name of 6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate (CID 121002580) is 6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate.
What is the SMILES notation for 6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate?
The canonical SMILES for 6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate is CS(=O)(=O)OCC#CCCCOC1CCCCO1.
What is the InChIKey of 6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate?
The InChIKey is KGUXZQPATJQGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c1-18(13,14)17-11-6-3-2-5-9-15-12-8-4-7-10-16-12/h12H,2,4-5,7-11H2,1H3.
What are the key properties of 6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate?
6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate has a molecular weight of 276.35 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-2-yloxy)hex-2-ynyl methanesulfonate is sourced from PubChem (CID 121002580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).