ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate

C6H5F9O4S — CID 87154412

IUPACethyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate
SMILESCCOS(=O)(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F9O4S/c1-2-18-20(16,17)19-6(14,15)4(9,10)3(7,8)5(11,12)13/h2H2,1H3
InChIKeyMEFUOZWLQOZAPE-UHFFFAOYSA-N
MW344.15 g/mol
LogP2.71
Rot. Bonds6

About ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate

ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate (PubChem CID 87154412) has the molecular formula C6H5F9O4S and a molecular weight of 344.15 g/mol. Its IUPAC name is ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate.

Molecular Properties

Compound Nameethyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate
PubChem CID87154412
Molecular FormulaC6H5F9O4S
Molecular Weight344.15 g/mol
Exact Mass343.98
IUPAC Nameethyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate
SMILESCCOS(=O)(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F9O4S/c1-2-18-20(16,17)19-6(14,15)4(9,10)3(7,8)5(11,12)13/h2H2,1H3
InChIKeyMEFUOZWLQOZAPE-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate?
The IUPAC name of ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate (CID 87154412) is ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate.
What is the SMILES notation for ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate?
The canonical SMILES for ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate is CCOS(=O)(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate?
The InChIKey is MEFUOZWLQOZAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9O4S/c1-2-18-20(16,17)19-6(14,15)4(9,10)3(7,8)5(11,12)13/h2H2,1H3.
What are the key properties of ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate?
ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate has a molecular weight of 344.15 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutyl sulfate is sourced from PubChem (CID 87154412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).