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

C8H8F13NO4S — CID 138395095

IUPACazanium 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.[NH4+]
InChIInChI=1S/C8H5F13O4S.H3N/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);1H3
InChIKeyKNDITIWLOWMIIQ-UHFFFAOYSA-N
MW461.20 g/mol
LogP3.97
Rot. Bonds8

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

azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate (PubChem CID 138395095) has the molecular formula C8H8F13NO4S and a molecular weight of 461.20 g/mol. Its IUPAC name is azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate.

Molecular Properties

Compound Nameazanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate
PubChem CID138395095
Molecular FormulaC8H8F13NO4S
Molecular Weight461.20 g/mol
Exact Mass461.00
IUPAC Nameazanium 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.[NH4+]
InChIInChI=1S/C8H5F13O4S.H3N/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);1H3
InChIKeyKNDITIWLOWMIIQ-UHFFFAOYSA-N
XLogP3.97
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.20
LogP ≤ 53.97
H-Bond Donors ≤ 51
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'}

Analyze azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate with MolForge

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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
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
10:2 Fluorotelomer sulfate
CID 22639323
12:2 Fluorotelomer sulfate
CID 138395092
Sodium trifluorododecyl sulfate
CID 129664678
Sodium nonadecafluorodecylsulfate
CID 129760824
C10H12O4SF10
CID 163324516

Frequently Asked Questions

What is the IUPAC name of azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate?
The IUPAC name of azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate (CID 138395095) is azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate.
What is the SMILES notation for azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate?
The canonical SMILES for azanium 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.[NH4+].
What is the InChIKey of azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate?
The InChIKey is KNDITIWLOWMIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13O4S.H3N/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);1H3.
What are the key properties of azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate?
azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate has a molecular weight of 461.20 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl sulfate is sourced from PubChem (CID 138395095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).