6,6,7,7,7-pentafluoroheptyl methanesulfonate

C8H13F5O3S — CID 12017064

IUPAC6,6,7,7,7-pentafluoroheptyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H13F5O3S/c1-17(14,15)16-6-4-2-3-5-7(9,10)8(11,12)13/h2-6H2,1H3
InChIKeyJMNCADNCUICCGW-UHFFFAOYSA-N
MW284.25 g/mol
LogP2.72
Rot. Bonds7

About 6,6,7,7,7-pentafluoroheptyl methanesulfonate

6,6,7,7,7-pentafluoroheptyl methanesulfonate (PubChem CID 12017064) has the molecular formula C8H13F5O3S and a molecular weight of 284.25 g/mol. Its IUPAC name is 6,6,7,7,7-pentafluoroheptyl methanesulfonate.

Molecular Properties

Compound Name6,6,7,7,7-pentafluoroheptyl methanesulfonate
PubChem CID12017064
Molecular FormulaC8H13F5O3S
Molecular Weight284.25 g/mol
Exact Mass284.05
IUPAC Name6,6,7,7,7-pentafluoroheptyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H13F5O3S/c1-17(14,15)16-6-4-2-3-5-7(9,10)8(11,12)13/h2-6H2,1H3
InChIKeyJMNCADNCUICCGW-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.72
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'}

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Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,7-pentafluoroheptyl methanesulfonate?
The IUPAC name of 6,6,7,7,7-pentafluoroheptyl methanesulfonate (CID 12017064) is 6,6,7,7,7-pentafluoroheptyl methanesulfonate.
What is the SMILES notation for 6,6,7,7,7-pentafluoroheptyl methanesulfonate?
The canonical SMILES for 6,6,7,7,7-pentafluoroheptyl methanesulfonate is CS(=O)(=O)OCCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 6,6,7,7,7-pentafluoroheptyl methanesulfonate?
The InChIKey is JMNCADNCUICCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F5O3S/c1-17(14,15)16-6-4-2-3-5-7(9,10)8(11,12)13/h2-6H2,1H3.
What are the key properties of 6,6,7,7,7-pentafluoroheptyl methanesulfonate?
6,6,7,7,7-pentafluoroheptyl methanesulfonate has a molecular weight of 284.25 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,7-pentafluoroheptyl methanesulfonate is sourced from PubChem (CID 12017064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).