4-fluorooct-3-enyl methanesulfonate

C9H17FO3S — CID 150893346

IUPAC4-fluorooct-3-enyl methanesulfonate
SMILESCCCCC(F)=CCCOS(C)(=O)=O
InChIInChI=1S/C9H17FO3S/c1-3-4-6-9(10)7-5-8-13-14(2,11)12/h7H,3-6,8H2,1-2H3
InChIKeyKYMAGUPXGIRMAW-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.40
Rot. Bonds7

About 4-fluorooct-3-enyl methanesulfonate

4-fluorooct-3-enyl methanesulfonate (PubChem CID 150893346) has the molecular formula C9H17FO3S and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-fluorooct-3-enyl methanesulfonate.

Molecular Properties

Compound Name4-fluorooct-3-enyl methanesulfonate
PubChem CID150893346
Molecular FormulaC9H17FO3S
Molecular Weight224.30 g/mol
Exact Mass224.09
IUPAC Name4-fluorooct-3-enyl methanesulfonate
SMILESCCCCC(F)=CCCOS(C)(=O)=O
InChIInChI=1S/C9H17FO3S/c1-3-4-6-9(10)7-5-8-13-14(2,11)12/h7H,3-6,8H2,1-2H3
InChIKeyKYMAGUPXGIRMAW-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluorooct-3-enyl methanesulfonate?
The IUPAC name of 4-fluorooct-3-enyl methanesulfonate (CID 150893346) is 4-fluorooct-3-enyl methanesulfonate.
What is the SMILES notation for 4-fluorooct-3-enyl methanesulfonate?
The canonical SMILES for 4-fluorooct-3-enyl methanesulfonate is CCCCC(F)=CCCOS(C)(=O)=O.
What is the InChIKey of 4-fluorooct-3-enyl methanesulfonate?
The InChIKey is KYMAGUPXGIRMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO3S/c1-3-4-6-9(10)7-5-8-13-14(2,11)12/h7H,3-6,8H2,1-2H3.
What are the key properties of 4-fluorooct-3-enyl methanesulfonate?
4-fluorooct-3-enyl methanesulfonate has a molecular weight of 224.30 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorooct-3-enyl methanesulfonate is sourced from PubChem (CID 150893346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).