butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C8H9F9O3S — CID 18995446

IUPACbutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F9O3S/c1-2-3-4-20-21(18,19)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-4H2,1H3
InChIKeyJLYRDZZMRBMXOD-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.56
Rot. Bonds7

About butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18995446) has the molecular formula C8H9F9O3S and a molecular weight of 356.21 g/mol. Its IUPAC name is butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namebutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18995446
Molecular FormulaC8H9F9O3S
Molecular Weight356.21 g/mol
Exact Mass356.01
IUPAC Namebutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F9O3S/c1-2-3-4-20-21(18,19)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-4H2,1H3
InChIKeyJLYRDZZMRBMXOD-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

Butyl Trifluoromethanesulfonate
CID 10921660
2,2,3,3,4,4,4-Heptafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 2782371
2,2,3,4,4,4-Hexafluorobutyl nonafluorobutane-1-sulfonate
CID 86638305
2,2-Difluorobutyl trifluoromethanesulfonate
CID 58747013
Ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 15666285
3,3,4,4-Tetrafluorobutyl methanesulfonate
CID 138990971
2,3,3-Trifluorobutyl trifluoromethanesulfonate
CID 165996275
Ethyl 1,1-difluoroethanesulfonate
CID 134881824
Butyl perfluorooctane sulfonate
CID 171906007
1,1,1,2,3,3,3-Heptafluoro-propane-2-sulfinic acid ethyl ester
CID 23233248
Pentyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18995399
Hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18995475

Frequently Asked Questions

What is the IUPAC name of butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18995446) is butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is JLYRDZZMRBMXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F9O3S/c1-2-3-4-20-21(18,19)8(16,17)6(11,12)5(9,10)7(13,14)15/h2-4H2,1H3.
What are the key properties of butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 356.21 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18995446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).