6-prop-2-ynoxysulfonylhexyl acetate

C11H18O5S — CID 89235274

IUPAC6-prop-2-ynoxysulfonylhexyl acetate
SMILESC#CCOS(=O)(=O)CCCCCCOC(C)=O
InChIInChI=1S/C11H18O5S/c1-3-8-16-17(13,14)10-7-5-4-6-9-15-11(2)12/h1H,4-10H2,2H3
InChIKeyZIBBLFJCILUNBI-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.09
Rot. Bonds9

About 6-prop-2-ynoxysulfonylhexyl acetate

6-prop-2-ynoxysulfonylhexyl acetate (PubChem CID 89235274) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is 6-prop-2-ynoxysulfonylhexyl acetate.

Molecular Properties

Compound Name6-prop-2-ynoxysulfonylhexyl acetate
PubChem CID89235274
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Name6-prop-2-ynoxysulfonylhexyl acetate
SMILESC#CCOS(=O)(=O)CCCCCCOC(C)=O
InChIInChI=1S/C11H18O5S/c1-3-8-16-17(13,14)10-7-5-4-6-9-15-11(2)12/h1H,4-10H2,2H3
InChIKeyZIBBLFJCILUNBI-UHFFFAOYSA-N
XLogP1.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.09
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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Related Compounds

prop-2-ynyl 5-methylsulfonyloxypentane-1-sulfonate
CID 89235340
prop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate
CID 89235451
11-acetyloxyundecyl acetate
CID 87784419
4-ethylsulfonylbutyl acetate
CID 148641291
sodium;hydride;prop-2-ynyl propane-1-sulfonate
CID 175482201
prop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate
CID 89235549
alumane;hexyl acetate
CID 174832794
azane;tetradecyl acetate
CID 87432458
8-sulfanyloctyl acetate
CID 19068319
11-sulfanylundecyl acetate
CID 101045220
8-chlorooctyl acetate
CID 527879
CID 162323537
CID 162323537

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-ynoxysulfonylhexyl acetate?
The IUPAC name of 6-prop-2-ynoxysulfonylhexyl acetate (CID 89235274) is 6-prop-2-ynoxysulfonylhexyl acetate.
What is the SMILES notation for 6-prop-2-ynoxysulfonylhexyl acetate?
The canonical SMILES for 6-prop-2-ynoxysulfonylhexyl acetate is C#CCOS(=O)(=O)CCCCCCOC(C)=O.
What is the InChIKey of 6-prop-2-ynoxysulfonylhexyl acetate?
The InChIKey is ZIBBLFJCILUNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S/c1-3-8-16-17(13,14)10-7-5-4-6-9-15-11(2)12/h1H,4-10H2,2H3.
What are the key properties of 6-prop-2-ynoxysulfonylhexyl acetate?
6-prop-2-ynoxysulfonylhexyl acetate has a molecular weight of 262.33 g/mol, XLogP of 1.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-ynoxysulfonylhexyl acetate is sourced from PubChem (CID 89235274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).