azanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate

C10H8F17NO4S — CID 138395094

IUPACazanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate
SMILESO=S(=O)([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C10H5F17O4S.H3N/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27;/h1-2H2,(H,28,29,30);1H3
InChIKeyAUMNZKQKJQNCMK-UHFFFAOYSA-N
MW561.21 g/mol
LogP5.24
Rot. Bonds10

About azanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate

azanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate (PubChem CID 138395094) has the molecular formula C10H8F17NO4S and a molecular weight of 561.21 g/mol. Its IUPAC name is azanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate.

Molecular Properties

Compound Nameazanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate
PubChem CID138395094
Molecular FormulaC10H8F17NO4S
Molecular Weight561.21 g/mol
Exact Mass560.99
IUPAC Nameazanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate
SMILESO=S(=O)([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C10H5F17O4S.H3N/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27;/h1-2H2,(H,28,29,30);1H3
InChIKeyAUMNZKQKJQNCMK-UHFFFAOYSA-N
XLogP5.24
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.21
LogP ≤ 55.24
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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 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-perfluorooctanol sulfate ammonium salt
CID 138395095
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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate?
The IUPAC name of azanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate (CID 138395094) is azanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate.
What is the SMILES notation for azanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate?
The canonical SMILES for azanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate is O=S(=O)([O-])OCCC(F)(F)C(F)(F)C(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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate?
The InChIKey is AUMNZKQKJQNCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F17O4S.H3N/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27;/h1-2H2,(H,28,29,30);1H3.
What are the key properties of azanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate?
azanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate has a molecular weight of 561.21 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate is sourced from PubChem (CID 138395094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).