1,1,2,3,3-pentafluoroprop-2-enyl hydrogen sulfate

C3HF5O4S — CID 87656936

IUPAC1,1,2,3,3-pentafluoroprop-2-enyl hydrogen sulfate
SMILESO=S(=O)(O)OC(F)(F)C(F)=C(F)F
InChIInChI=1S/C3HF5O4S/c4-1(2(5)6)3(7,8)12-13(9,10)11/h(H,9,10,11)
InChIKeyZLVCKHHHWWFSFO-UHFFFAOYSA-N
MW228.09 g/mol
LogP1.48
Rot. Bonds3

About 1,1,2,3,3-pentafluoroprop-2-enyl hydrogen sulfate

1,1,2,3,3-pentafluoroprop-2-enyl hydrogen sulfate (PubChem CID 87656936) has the molecular formula C3HF5O4S and a molecular weight of 228.09 g/mol. Its IUPAC name is 1,1,2,3,3-pentafluoroprop-2-enyl hydrogen sulfate.

Molecular Properties

Compound Name1,1,2,3,3-pentafluoroprop-2-enyl hydrogen sulfate
PubChem CID87656936
Molecular FormulaC3HF5O4S
Molecular Weight228.09 g/mol
Exact Mass227.95
IUPAC Name1,1,2,3,3-pentafluoroprop-2-enyl hydrogen sulfate
SMILESO=S(=O)(O)OC(F)(F)C(F)=C(F)F
InChIInChI=1S/C3HF5O4S/c4-1(2(5)6)3(7,8)12-13(9,10)11/h(H,9,10,11)
InChIKeyZLVCKHHHWWFSFO-UHFFFAOYSA-N
XLogP1.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3-pentafluoroprop-2-enyl hydrogen sulfate?
The IUPAC name of 1,1,2,3,3-pentafluoroprop-2-enyl hydrogen sulfate (CID 87656936) is 1,1,2,3,3-pentafluoroprop-2-enyl hydrogen sulfate.
What is the SMILES notation for 1,1,2,3,3-pentafluoroprop-2-enyl hydrogen sulfate?
The canonical SMILES for 1,1,2,3,3-pentafluoroprop-2-enyl hydrogen sulfate is O=S(=O)(O)OC(F)(F)C(F)=C(F)F.
What is the InChIKey of 1,1,2,3,3-pentafluoroprop-2-enyl hydrogen sulfate?
The InChIKey is ZLVCKHHHWWFSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF5O4S/c4-1(2(5)6)3(7,8)12-13(9,10)11/h(H,9,10,11).
What are the key properties of 1,1,2,3,3-pentafluoroprop-2-enyl hydrogen sulfate?
1,1,2,3,3-pentafluoroprop-2-enyl hydrogen sulfate has a molecular weight of 228.09 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3-pentafluoroprop-2-enyl hydrogen sulfate is sourced from PubChem (CID 87656936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).