5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate

C10H18O6S2 — CID 12977976

IUPAC5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate
SMILESC=CCC(OS(C)(=O)=O)C(CC=C)OS(C)(=O)=O
InChIInChI=1S/C10H18O6S2/c1-5-7-9(15-17(3,11)12)10(8-6-2)16-18(4,13)14/h5-6,9-10H,1-2,7-8H2,3-4H3
InChIKeyHMFZIYOHNKWCLQ-UHFFFAOYSA-N
MW298.38 g/mol
LogP0.83
Rot. Bonds9

About 5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate

5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate (PubChem CID 12977976) has the molecular formula C10H18O6S2 and a molecular weight of 298.38 g/mol. Its IUPAC name is 5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate.

Molecular Properties

Compound Name5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate
PubChem CID12977976
Molecular FormulaC10H18O6S2
Molecular Weight298.38 g/mol
Exact Mass298.05
IUPAC Name5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate
SMILESC=CCC(OS(C)(=O)=O)C(CC=C)OS(C)(=O)=O
InChIInChI=1S/C10H18O6S2/c1-5-7-9(15-17(3,11)12)10(8-6-2)16-18(4,13)14/h5-6,9-10H,1-2,7-8H2,3-4H3
InChIKeyHMFZIYOHNKWCLQ-UHFFFAOYSA-N
XLogP0.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]hepta-1,6-dien-4-yl] methanesulfonate
CID 11175040
[(4S)-nona-1,8-dien-4-yl] methanesulfonate
CID 52952537
2-prop-2-enylpent-4-enyl methanesulfonate
CID 11117171
[(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate
CID 134886096
hepta-1,6-dien-4-yl methyl sulfate
CID 141147379
[(4R)-7-azidohept-1-en-4-yl] methanesulfonate
CID 10944349
methyl pent-4-en-2-yl sulfate
CID 174246780
4-methylsulfonylhex-1-ene
CID 22082516
[(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate
CID 10769071
3-prop-2-enylhex-5-en-2-yl hydrogen sulfate
CID 141203293
N-(1-methylsulfonylbut-3-enyl)methanesulfonamide
CID 22082529
(1-methylsulfonyloxy-2-oxopropyl)-oxo-prop-2-enoxyphosphanium
CID 130464068

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate?
The IUPAC name of 5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate (CID 12977976) is 5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate.
What is the SMILES notation for 5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate?
The canonical SMILES for 5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate is C=CCC(OS(C)(=O)=O)C(CC=C)OS(C)(=O)=O.
What is the InChIKey of 5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate?
The InChIKey is HMFZIYOHNKWCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S2/c1-5-7-9(15-17(3,11)12)10(8-6-2)16-18(4,13)14/h5-6,9-10H,1-2,7-8H2,3-4H3.
What are the key properties of 5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate?
5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate has a molecular weight of 298.38 g/mol, XLogP of 0.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyloxyocta-1,7-dien-4-yl methanesulfonate is sourced from PubChem (CID 12977976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).