4,4-difluoropentyl methanesulfonate

C6H12F2O3S — CID 86652473

IUPAC4,4-difluoropentyl methanesulfonate
SMILESCC(F)(F)CCCOS(C)(=O)=O
InChIInChI=1S/C6H12F2O3S/c1-6(7,8)4-3-5-11-12(2,9)10/h3-5H2,1-2H3
InChIKeyGBOCSVPVBRVTKA-UHFFFAOYSA-N
MW202.22 g/mol
LogP1.40
Rot. Bonds5

About 4,4-difluoropentyl methanesulfonate

4,4-difluoropentyl methanesulfonate (PubChem CID 86652473) has the molecular formula C6H12F2O3S and a molecular weight of 202.22 g/mol. Its IUPAC name is 4,4-difluoropentyl methanesulfonate.

Molecular Properties

Compound Name4,4-difluoropentyl methanesulfonate
PubChem CID86652473
Molecular FormulaC6H12F2O3S
Molecular Weight202.22 g/mol
Exact Mass202.05
IUPAC Name4,4-difluoropentyl methanesulfonate
SMILESCC(F)(F)CCCOS(C)(=O)=O
InChIInChI=1S/C6H12F2O3S/c1-6(7,8)4-3-5-11-12(2,9)10/h3-5H2,1-2H3
InChIKeyGBOCSVPVBRVTKA-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 51.40
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 4,4-difluoropentyl methanesulfonate?
The IUPAC name of 4,4-difluoropentyl methanesulfonate (CID 86652473) is 4,4-difluoropentyl methanesulfonate.
What is the SMILES notation for 4,4-difluoropentyl methanesulfonate?
The canonical SMILES for 4,4-difluoropentyl methanesulfonate is CC(F)(F)CCCOS(C)(=O)=O.
What is the InChIKey of 4,4-difluoropentyl methanesulfonate?
The InChIKey is GBOCSVPVBRVTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2O3S/c1-6(7,8)4-3-5-11-12(2,9)10/h3-5H2,1-2H3.
What are the key properties of 4,4-difluoropentyl methanesulfonate?
4,4-difluoropentyl methanesulfonate has a molecular weight of 202.22 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoropentyl methanesulfonate is sourced from PubChem (CID 86652473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).