ethyl 1,1,2,2,3,3,3-heptafluoropropyl sulfate

C5H5F7O4S — CID 87155134

IUPACethyl 1,1,2,2,3,3,3-heptafluoropropyl sulfate
SMILESCCOS(=O)(=O)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H5F7O4S/c1-2-15-17(13,14)16-5(11,12)3(6,7)4(8,9)10/h2H2,1H3
InChIKeyXBEOFJDBADXJDL-UHFFFAOYSA-N
MW294.14 g/mol
LogP2.07
Rot. Bonds5

About ethyl 1,1,2,2,3,3,3-heptafluoropropyl sulfate

ethyl 1,1,2,2,3,3,3-heptafluoropropyl sulfate (PubChem CID 87155134) has the molecular formula C5H5F7O4S and a molecular weight of 294.14 g/mol. Its IUPAC name is ethyl 1,1,2,2,3,3,3-heptafluoropropyl sulfate.

Molecular Properties

Compound Nameethyl 1,1,2,2,3,3,3-heptafluoropropyl sulfate
PubChem CID87155134
Molecular FormulaC5H5F7O4S
Molecular Weight294.14 g/mol
Exact Mass293.98
IUPAC Nameethyl 1,1,2,2,3,3,3-heptafluoropropyl sulfate
SMILESCCOS(=O)(=O)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H5F7O4S/c1-2-15-17(13,14)16-5(11,12)3(6,7)4(8,9)10/h2H2,1H3
InChIKeyXBEOFJDBADXJDL-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 52.07
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 1,1,2,2,3,3,3-heptafluoropropyl sulfate?
The IUPAC name of ethyl 1,1,2,2,3,3,3-heptafluoropropyl sulfate (CID 87155134) is ethyl 1,1,2,2,3,3,3-heptafluoropropyl sulfate.
What is the SMILES notation for ethyl 1,1,2,2,3,3,3-heptafluoropropyl sulfate?
The canonical SMILES for ethyl 1,1,2,2,3,3,3-heptafluoropropyl sulfate is CCOS(=O)(=O)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 1,1,2,2,3,3,3-heptafluoropropyl sulfate?
The InChIKey is XBEOFJDBADXJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F7O4S/c1-2-15-17(13,14)16-5(11,12)3(6,7)4(8,9)10/h2H2,1H3.
What are the key properties of ethyl 1,1,2,2,3,3,3-heptafluoropropyl sulfate?
ethyl 1,1,2,2,3,3,3-heptafluoropropyl sulfate has a molecular weight of 294.14 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1,2,2,3,3,3-heptafluoropropyl sulfate is sourced from PubChem (CID 87155134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).