2,2,3,3,4,4,5,5-octafluoropentyl sulfate

C5H3F8O4S- — CID 59008522

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl sulfate
SMILESO=S(=O)([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C5H4F8O4S/c6-2(7)4(10,11)5(12,13)3(8,9)1-17-18(14,15)16/h2H,1H2,(H,14,15,16)/p-1
InChIKeyIIAOVMCGUVEGDU-UHFFFAOYSA-M
MW311.13 g/mol
LogP1.63
Rot. Bonds6

About 2,2,3,3,4,4,5,5-octafluoropentyl sulfate

2,2,3,3,4,4,5,5-octafluoropentyl sulfate (PubChem CID 59008522) has the molecular formula C5H3F8O4S- and a molecular weight of 311.13 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl sulfate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl sulfate
PubChem CID59008522
Molecular FormulaC5H3F8O4S-
Molecular Weight311.13 g/mol
Exact Mass310.96
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl sulfate
SMILESO=S(=O)([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C5H4F8O4S/c6-2(7)4(10,11)5(12,13)3(8,9)1-17-18(14,15)16/h2H,1H2,(H,14,15,16)/p-1
InChIKeyIIAOVMCGUVEGDU-UHFFFAOYSA-M
XLogP1.63
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4,4,5,5-Octafluoropentylsulfate
CID 11525234
4,4,5,5,5-Pentafluoropentyl hydrogen sulfate
CID 86233917
Chlorosulfurous acid, 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 11232283
2,2,3,3,4,4,5,5-Pentafluoropentyl sulfate
CID 134716391
1,1,2,2,3,3,4,4-Octafluoro-5-fluorosulfinyloxypentane
CID 12653221
2,2,3,3,4,4,5,5-Octafluoropentyl trifluoromethanesulfonate
CID 2775891
2,2,3,3,4,4,5,5,5-Nonafluoropentyl trifluoromethanesulfonate
CID 58879040
1,1,2,2,3,3,3-Heptafluoropropyl 2,2,2-trifluoroethyl sulfate
CID 87154577
1,1,2,2,3,3,4,4,4-Nonafluorobutyl 2,2,2-trifluoroethyl sulfate
CID 87156042
Azanium 2,2,3,3,4,4,5,5-octafluoropentyl sulfate
CID 140140694
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl sulfate
CID 153691945
1,2,2,3,3,4,5,5-Octafluoropentyl trifluoromethanesulfonate
CID 169738163

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl sulfate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl sulfate (CID 59008522) is 2,2,3,3,4,4,5,5-octafluoropentyl sulfate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl sulfate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl sulfate is O=S(=O)([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl sulfate?
The InChIKey is IIAOVMCGUVEGDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4F8O4S/c6-2(7)4(10,11)5(12,13)3(8,9)1-17-18(14,15)16/h2H,1H2,(H,14,15,16)/p-1.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl sulfate?
2,2,3,3,4,4,5,5-octafluoropentyl sulfate has a molecular weight of 311.13 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl sulfate is sourced from PubChem (CID 59008522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).