5-fluoroheptyl methanesulfonate

C8H17FO3S — CID 6366930

IUPAC5-fluoroheptyl methanesulfonate
SMILESCCC(F)CCCCOS(C)(=O)=O
InChIInChI=1S/C8H17FO3S/c1-3-8(9)6-4-5-7-12-13(2,10)11/h8H,3-7H2,1-2H3
InChIKeySVRGJSZZIJVWEQ-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.88
Rot. Bonds7

About 5-fluoroheptyl methanesulfonate

5-fluoroheptyl methanesulfonate (PubChem CID 6366930) has the molecular formula C8H17FO3S and a molecular weight of 212.29 g/mol. Its IUPAC name is 5-fluoroheptyl methanesulfonate.

Molecular Properties

Compound Name5-fluoroheptyl methanesulfonate
PubChem CID6366930
Molecular FormulaC8H17FO3S
Molecular Weight212.29 g/mol
Exact Mass212.09
IUPAC Name5-fluoroheptyl methanesulfonate
SMILESCCC(F)CCCCOS(C)(=O)=O
InChIInChI=1S/C8H17FO3S/c1-3-8(9)6-4-5-7-12-13(2,10)11/h8H,3-7H2,1-2H3
InChIKeySVRGJSZZIJVWEQ-UHFFFAOYSA-N
XLogP1.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.88
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 5-fluoroheptyl methanesulfonate?
The IUPAC name of 5-fluoroheptyl methanesulfonate (CID 6366930) is 5-fluoroheptyl methanesulfonate.
What is the SMILES notation for 5-fluoroheptyl methanesulfonate?
The canonical SMILES for 5-fluoroheptyl methanesulfonate is CCC(F)CCCCOS(C)(=O)=O.
What is the InChIKey of 5-fluoroheptyl methanesulfonate?
The InChIKey is SVRGJSZZIJVWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FO3S/c1-3-8(9)6-4-5-7-12-13(2,10)11/h8H,3-7H2,1-2H3.
What are the key properties of 5-fluoroheptyl methanesulfonate?
5-fluoroheptyl methanesulfonate has a molecular weight of 212.29 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoroheptyl methanesulfonate is sourced from PubChem (CID 6366930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).