5-fluorohexyl methanesulfonate

C7H15FO3S — CID 54081404

IUPAC5-fluorohexyl methanesulfonate
SMILESCC(F)CCCCOS(C)(=O)=O
InChIInChI=1S/C7H15FO3S/c1-7(8)5-3-4-6-11-12(2,9)10/h7H,3-6H2,1-2H3
InChIKeyMNJNTQPTHNDXJU-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.49
Rot. Bonds6

About 5-fluorohexyl methanesulfonate

5-fluorohexyl methanesulfonate (PubChem CID 54081404) has the molecular formula C7H15FO3S and a molecular weight of 198.26 g/mol. Its IUPAC name is 5-fluorohexyl methanesulfonate.

Molecular Properties

Compound Name5-fluorohexyl methanesulfonate
PubChem CID54081404
Molecular FormulaC7H15FO3S
Molecular Weight198.26 g/mol
Exact Mass198.07
IUPAC Name5-fluorohexyl methanesulfonate
SMILESCC(F)CCCCOS(C)(=O)=O
InChIInChI=1S/C7H15FO3S/c1-7(8)5-3-4-6-11-12(2,9)10/h7H,3-6H2,1-2H3
InChIKeyMNJNTQPTHNDXJU-UHFFFAOYSA-N
XLogP1.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.49
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-fluorohexyl methanesulfonate?
The IUPAC name of 5-fluorohexyl methanesulfonate (CID 54081404) is 5-fluorohexyl methanesulfonate.
What is the SMILES notation for 5-fluorohexyl methanesulfonate?
The canonical SMILES for 5-fluorohexyl methanesulfonate is CC(F)CCCCOS(C)(=O)=O.
What is the InChIKey of 5-fluorohexyl methanesulfonate?
The InChIKey is MNJNTQPTHNDXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15FO3S/c1-7(8)5-3-4-6-11-12(2,9)10/h7H,3-6H2,1-2H3.
What are the key properties of 5-fluorohexyl methanesulfonate?
5-fluorohexyl methanesulfonate has a molecular weight of 198.26 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluorohexyl methanesulfonate is sourced from PubChem (CID 54081404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).