2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl sulfate

C8H3F14O4S- — CID 140615823

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl sulfate
SMILESO=S(=O)([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C8H4F14O4S/c9-2(10)4(13,14)6(17,18)8(21,22)7(19,20)5(15,16)3(11,12)1-26-27(23,24)25/h2H,1H2,(H,23,24,25)/p-1
InChIKeyWDYQSQDFMWHTTI-UHFFFAOYSA-M
MW461.15 g/mol
LogP3.54
Rot. Bonds9

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl sulfate

2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl sulfate (PubChem CID 140615823) has the molecular formula C8H3F14O4S- and a molecular weight of 461.15 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl sulfate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl sulfate
PubChem CID140615823
Molecular FormulaC8H3F14O4S-
Molecular Weight461.15 g/mol
Exact Mass460.95
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl sulfate
SMILESO=S(=O)([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C8H4F14O4S/c9-2(10)4(13,14)6(17,18)8(21,22)7(19,20)5(15,16)3(11,12)1-26-27(23,24)25/h2H,1H2,(H,23,24,25)/p-1
InChIKeyWDYQSQDFMWHTTI-UHFFFAOYSA-M
XLogP3.54
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.15
LogP ≤ 53.54
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

8:2 FTOH-Sulfate
CID 15936172
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl trifluoromethanesulfonate
CID 11016909
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl hydrogen sulfate
CID 91350838
Potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate
CID 71750811
Potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate
CID 71750813
Sodium 2,2,3,3,4,4,5,5,6,6,7,7adodecafluoroheptyl sulfate
CID 101089828
1h,1h,2h,2h-perfluorotetradecanol sulfate ammonium salt
CID 138395091
Ammonium 2-(perfluorodecanyl)ethylsulfate (1:1)
CID 138395093
1h,1h,2h,2h-perfluorodecanol sulfate ammonium salt
CID 138395094
1h,1h,2h,2h-perfluorooctanol sulfate ammonium salt
CID 138395095
10:2 Fluorotelomer sulfate
CID 22639323
12:2 Fluorotelomer sulfate
CID 138395092

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl sulfate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl sulfate (CID 140615823) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl sulfate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl sulfate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl sulfate is O=S(=O)([O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl sulfate?
The InChIKey is WDYQSQDFMWHTTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H4F14O4S/c9-2(10)4(13,14)6(17,18)8(21,22)7(19,20)5(15,16)3(11,12)1-26-27(23,24)25/h2H,1H2,(H,23,24,25)/p-1.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl sulfate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl sulfate has a molecular weight of 461.15 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctyl sulfate is sourced from PubChem (CID 140615823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).