2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate

C11H22O6S2 — CID 46187026

IUPAC2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate
SMILESC=CCCCCC(COS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C11H22O6S2/c1-4-5-6-7-8-11(9-16-18(2,12)13)10-17-19(3,14)15/h4,11H,1,5-10H2,2-3H3
InChIKeyVRQLMOFJOWLLNI-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.30
Rot. Bonds11

About 2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate

2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate (PubChem CID 46187026) has the molecular formula C11H22O6S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate.

Molecular Properties

Compound Name2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate
PubChem CID46187026
Molecular FormulaC11H22O6S2
Molecular Weight314.43 g/mol
Exact Mass314.09
IUPAC Name2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate
SMILESC=CCCCCC(COS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C11H22O6S2/c1-4-5-6-7-8-11(9-16-18(2,12)13)10-17-19(3,14)15/h4,11H,1,5-10H2,2-3H3
InChIKeyVRQLMOFJOWLLNI-UHFFFAOYSA-N
XLogP1.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate?
The IUPAC name of 2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate (CID 46187026) is 2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate.
What is the SMILES notation for 2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate?
The canonical SMILES for 2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate is C=CCCCCC(COS(C)(=O)=O)COS(C)(=O)=O.
What is the InChIKey of 2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate?
The InChIKey is VRQLMOFJOWLLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O6S2/c1-4-5-6-7-8-11(9-16-18(2,12)13)10-17-19(3,14)15/h4,11H,1,5-10H2,2-3H3.
What are the key properties of 2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate?
2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate has a molecular weight of 314.43 g/mol, XLogP of 1.30, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate is sourced from PubChem (CID 46187026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).