1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate

C7H11F5O3S — CID 175529337

IUPAC1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)OC(F)(F)C(F)(F)F
InChIInChI=1S/C7H11F5O3S/c1-2-3-4-5-16(13,14)15-7(11,12)6(8,9)10/h2-5H2,1H3
InChIKeyAGYMAAUHDYEDHT-UHFFFAOYSA-N
MW270.22 g/mol
LogP2.68
Rot. Bonds6

About 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate

1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate (PubChem CID 175529337) has the molecular formula C7H11F5O3S and a molecular weight of 270.22 g/mol. Its IUPAC name is 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate
PubChem CID175529337
Molecular FormulaC7H11F5O3S
Molecular Weight270.22 g/mol
Exact Mass270.03
IUPAC Name1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)OC(F)(F)C(F)(F)F
InChIInChI=1S/C7H11F5O3S/c1-2-3-4-5-16(13,14)15-7(11,12)6(8,9)10/h2-5H2,1H3
InChIKeyAGYMAAUHDYEDHT-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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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Related Compounds

1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium
CID 175529336
trifluoromethyl butane-1-sulfonate
CID 87163996
fluoro octane-1-sulfonate;zirconium
CID 175196316
potassium;fluoro nonane-1-sulfonate;hydride
CID 175529463
fluoro octane-1-sulfonate;tetrapropylazanium
CID 174418186
ethyl dodecane-1-sulfonate
CID 91372072
phosphanyl tetradecane-1-sulfonate
CID 139601424
ethyl decane-1-sulfonate
CID 22672297
butyl pentane-1-sulfonate
CID 87956203
lithium octane-1-sulfonoperoxoate
CID 158949826
ethyl nonane-1-sulfonate
CID 152681372
azane;ethyl hexane-1-sulfonate
CID 174617270

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate?
The IUPAC name of 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate (CID 175529337) is 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate?
The canonical SMILES for 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate is CCCCCS(=O)(=O)OC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate?
The InChIKey is AGYMAAUHDYEDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F5O3S/c1-2-3-4-5-16(13,14)15-7(11,12)6(8,9)10/h2-5H2,1H3.
What are the key properties of 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate?
1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate has a molecular weight of 270.22 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate is sourced from PubChem (CID 175529337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).