4-fluoropentyl methanesulfonate

C6H13FO3S — CID 122217313

IUPAC4-fluoropentyl methanesulfonate
SMILESCC(F)CCCOS(C)(=O)=O
InChIInChI=1S/C6H13FO3S/c1-6(7)4-3-5-10-11(2,8)9/h6H,3-5H2,1-2H3
InChIKeyWPHHLSWTPHRUAV-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.10
Rot. Bonds5

About 4-fluoropentyl methanesulfonate

4-fluoropentyl methanesulfonate (PubChem CID 122217313) has the molecular formula C6H13FO3S and a molecular weight of 184.23 g/mol. Its IUPAC name is 4-fluoropentyl methanesulfonate.

Molecular Properties

Compound Name4-fluoropentyl methanesulfonate
PubChem CID122217313
Molecular FormulaC6H13FO3S
Molecular Weight184.23 g/mol
Exact Mass184.06
IUPAC Name4-fluoropentyl methanesulfonate
SMILESCC(F)CCCOS(C)(=O)=O
InChIInChI=1S/C6H13FO3S/c1-6(7)4-3-5-10-11(2,8)9/h6H,3-5H2,1-2H3
InChIKeyWPHHLSWTPHRUAV-UHFFFAOYSA-N
XLogP1.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.10
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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Related Compounds

Butyl methanesulfonate
CID 15953
Pentyl methanesulfonate
CID 111883
1-Butanol, 4-fluoro-, methanesulfonate
CID 68965
Methanesulfonic acid, 6-fluorohexyl ester
CID 67700
2-Fluoro-2-methylpropyl methanesulfonate
CID 141377136
n-Pentyltriflate
CID 10987782
4,4,4-Trifluorobutyl methanesulfonate
CID 22725681
3-(18F)fluoropropyl methanesulfonate
CID 451316
5,5-Difluorohexyl methanesulfonate
CID 177852196
3-Fluoropropyl methanesulfonate
CID 248388
5-Fluoropentyl methanesulfonate
CID 248389
4,4,5,5,5-Pentafluoropentyl methanesulfonate
CID 12017056

Frequently Asked Questions

What is the IUPAC name of 4-fluoropentyl methanesulfonate?
The IUPAC name of 4-fluoropentyl methanesulfonate (CID 122217313) is 4-fluoropentyl methanesulfonate.
What is the SMILES notation for 4-fluoropentyl methanesulfonate?
The canonical SMILES for 4-fluoropentyl methanesulfonate is CC(F)CCCOS(C)(=O)=O.
What is the InChIKey of 4-fluoropentyl methanesulfonate?
The InChIKey is WPHHLSWTPHRUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FO3S/c1-6(7)4-3-5-10-11(2,8)9/h6H,3-5H2,1-2H3.
What are the key properties of 4-fluoropentyl methanesulfonate?
4-fluoropentyl methanesulfonate has a molecular weight of 184.23 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoropentyl methanesulfonate is sourced from PubChem (CID 122217313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).