5,5,6,6,6-pentafluorohexyl methanesulfonate

C7H11F5O3S — CID 12017060

IUPAC5,5,6,6,6-pentafluorohexyl methanesulfonate
SMILESCS(=O)(=O)OCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H11F5O3S/c1-16(13,14)15-5-3-2-4-6(8,9)7(10,11)12/h2-5H2,1H3
InChIKeyIFQYYGFBENGHTQ-UHFFFAOYSA-N
MW270.22 g/mol
LogP2.33
Rot. Bonds6

About 5,5,6,6,6-pentafluorohexyl methanesulfonate

5,5,6,6,6-pentafluorohexyl methanesulfonate (PubChem CID 12017060) has the molecular formula C7H11F5O3S and a molecular weight of 270.22 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluorohexyl methanesulfonate.

Molecular Properties

Compound Name5,5,6,6,6-pentafluorohexyl methanesulfonate
PubChem CID12017060
Molecular FormulaC7H11F5O3S
Molecular Weight270.22 g/mol
Exact Mass270.03
IUPAC Name5,5,6,6,6-pentafluorohexyl methanesulfonate
SMILESCS(=O)(=O)OCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H11F5O3S/c1-16(13,14)15-5-3-2-4-6(8,9)7(10,11)12/h2-5H2,1H3
InChIKeyIFQYYGFBENGHTQ-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,5,6,6,6-pentafluorohexyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,6-pentafluorohexyl methanesulfonate?
The IUPAC name of 5,5,6,6,6-pentafluorohexyl methanesulfonate (CID 12017060) is 5,5,6,6,6-pentafluorohexyl methanesulfonate.
What is the SMILES notation for 5,5,6,6,6-pentafluorohexyl methanesulfonate?
The canonical SMILES for 5,5,6,6,6-pentafluorohexyl methanesulfonate is CS(=O)(=O)OCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,6-pentafluorohexyl methanesulfonate?
The InChIKey is IFQYYGFBENGHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F5O3S/c1-16(13,14)15-5-3-2-4-6(8,9)7(10,11)12/h2-5H2,1H3.
What are the key properties of 5,5,6,6,6-pentafluorohexyl methanesulfonate?
5,5,6,6,6-pentafluorohexyl methanesulfonate has a molecular weight of 270.22 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,6-pentafluorohexyl methanesulfonate is sourced from PubChem (CID 12017060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).