sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate

C8H4F13NaO4S — CID 101337598

IUPACsodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate
SMILESO=S(=O)([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C8H5F13O4S.Na/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h1-2H2,(H,22,23,24);/q;+1/p-1
InChIKeyIRSMLFRJVDZPRP-UHFFFAOYSA-M
MW466.15 g/mol
LogP0.60
Rot. Bonds8

About sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate

sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate (PubChem CID 101337598) has the molecular formula C8H4F13NaO4S and a molecular weight of 466.15 g/mol. Its IUPAC name is sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate.

Molecular Properties

Compound Namesodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate
PubChem CID101337598
Molecular FormulaC8H4F13NaO4S
Molecular Weight466.15 g/mol
Exact Mass465.95
IUPAC Namesodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate
SMILESO=S(=O)([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C8H5F13O4S.Na/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h1-2H2,(H,22,23,24);/q;+1/p-1
InChIKeyIRSMLFRJVDZPRP-UHFFFAOYSA-M
XLogP0.60
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.15
LogP ≤ 50.60
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
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
Sodium trifluorododecyl sulfate
CID 129664678

Frequently Asked Questions

What is the IUPAC name of sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate?
The IUPAC name of sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate (CID 101337598) is sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate.
What is the SMILES notation for sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate?
The canonical SMILES for sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate is O=S(=O)([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate?
The InChIKey is IRSMLFRJVDZPRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5F13O4S.Na/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h1-2H2,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate?
sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate has a molecular weight of 466.15 g/mol, XLogP of 0.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate is sourced from PubChem (CID 101337598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).