bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate

C8F18O4S — CID 87155115

IUPACbis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate
SMILESO=S(=O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F18O4S/c9-1(10,5(17,18)19)3(13,14)7(23,24)29-31(27,28)30-8(25,26)4(15,16)2(11,12)6(20,21)22
InChIKeyGLOPNAMNDMYARP-UHFFFAOYSA-N
MW534.12 g/mol
LogP5.12
Rot. Bonds8

About bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate

bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate (PubChem CID 87155115) has the molecular formula C8F18O4S and a molecular weight of 534.12 g/mol. Its IUPAC name is bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate.

Molecular Properties

Compound Namebis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate
PubChem CID87155115
Molecular FormulaC8F18O4S
Molecular Weight534.12 g/mol
Exact Mass533.92
IUPAC Namebis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate
SMILESO=S(=O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F18O4S/c9-1(10,5(17,18)19)3(13,14)7(23,24)29-31(27,28)30-8(25,26)4(15,16)2(11,12)6(20,21)22
InChIKeyGLOPNAMNDMYARP-UHFFFAOYSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.12
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfate
CID 14163497
1,1,1,2,2,3,3,4,4-Nonafluoro-4-fluorosulfonyloxybutane
CID 21087585
Potassium 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate
CID 23686253
Bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfite
CID 87154593
Bis(1,1,2,2,3,3,3-heptafluoropropyl) sulfate
CID 87155540
1,1,2,2,3,3,4,4,4-Nonafluorobutyl sulfate
CID 147860805
1,1,1,2,2,3,3,4,4-Nonafluoro-4-sulfinatosulfonyloxybutane
CID 174615830
1,1,2,4,4,4-Hexafluorobutyl sulfate
CID 153988257
Lithium 1,1,1,2,2,3,3,4,4-nonafluoro-4-sulfinatooxybutane
CID 175690213

Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate?
The IUPAC name of bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate (CID 87155115) is bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate.
What is the SMILES notation for bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate?
The canonical SMILES for bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate is O=S(=O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate?
The InChIKey is GLOPNAMNDMYARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F18O4S/c9-1(10,5(17,18)19)3(13,14)7(23,24)29-31(27,28)30-8(25,26)4(15,16)2(11,12)6(20,21)22.
What are the key properties of bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate?
bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate has a molecular weight of 534.12 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfate is sourced from PubChem (CID 87155115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).