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

C8F18O3S — CID 87154593

IUPACbis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfite
SMILESO=S(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/C8F18O3S/c9-1(10,5(17,18)19)3(13,14)7(23,24)28-30(27)29-8(25,26)4(15,16)2(11,12)6(20,21)22
InChIKeyZBUWWNNHNDVJGM-UHFFFAOYSA-N
MW518.12 g/mol
LogP5.45
Rot. Bonds8

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

bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfite (PubChem CID 87154593) has the molecular formula C8F18O3S and a molecular weight of 518.12 g/mol. Its IUPAC name is bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfite.

Molecular Properties

Compound Namebis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfite
PubChem CID87154593
Molecular FormulaC8F18O3S
Molecular Weight518.12 g/mol
Exact Mass517.93
IUPAC Namebis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfite
SMILESO=S(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/C8F18O3S/c9-1(10,5(17,18)19)3(13,14)7(23,24)28-30(27)29-8(25,26)4(15,16)2(11,12)6(20,21)22
InChIKeyZBUWWNNHNDVJGM-UHFFFAOYSA-N
XLogP5.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.12
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfite?
The IUPAC name of bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfite (CID 87154593) is bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfite.
What is the SMILES notation for bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfite?
The canonical SMILES for bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfite is O=S(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) sulfite?
The InChIKey is ZBUWWNNHNDVJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F18O3S/c9-1(10,5(17,18)19)3(13,14)7(23,24)28-30(27)29-8(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) sulfite?
bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfite has a molecular weight of 518.12 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl) sulfite is sourced from PubChem (CID 87154593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).