1-fluoroethyl hydrogen sulfate

C2H5FO4S — CID 87625057

IUPAC1-fluoroethyl hydrogen sulfate
SMILESCC(F)OS(=O)(=O)O
InChIInChI=1S/C2H5FO4S/c1-2(3)7-8(4,5)6/h2H,1H3,(H,4,5,6)
InChIKeyRYIOUSXKNIXMHQ-UHFFFAOYSA-N
MW144.12 g/mol
LogP0.12
Rot. Bonds2

About 1-fluoroethyl hydrogen sulfate

1-fluoroethyl hydrogen sulfate (PubChem CID 87625057) has the molecular formula C2H5FO4S and a molecular weight of 144.12 g/mol. Its IUPAC name is 1-fluoroethyl hydrogen sulfate.

Molecular Properties

Compound Name1-fluoroethyl hydrogen sulfate
PubChem CID87625057
Molecular FormulaC2H5FO4S
Molecular Weight144.12 g/mol
Exact Mass143.99
IUPAC Name1-fluoroethyl hydrogen sulfate
SMILESCC(F)OS(=O)(=O)O
InChIInChI=1S/C2H5FO4S/c1-2(3)7-8(4,5)6/h2H,1H3,(H,4,5,6)
InChIKeyRYIOUSXKNIXMHQ-UHFFFAOYSA-N
XLogP0.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.12
LogP ≤ 50.12
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-fluoroethyl hydrogen sulfate?
The IUPAC name of 1-fluoroethyl hydrogen sulfate (CID 87625057) is 1-fluoroethyl hydrogen sulfate.
What is the SMILES notation for 1-fluoroethyl hydrogen sulfate?
The canonical SMILES for 1-fluoroethyl hydrogen sulfate is CC(F)OS(=O)(=O)O.
What is the InChIKey of 1-fluoroethyl hydrogen sulfate?
The InChIKey is RYIOUSXKNIXMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5FO4S/c1-2(3)7-8(4,5)6/h2H,1H3,(H,4,5,6).
What are the key properties of 1-fluoroethyl hydrogen sulfate?
1-fluoroethyl hydrogen sulfate has a molecular weight of 144.12 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroethyl hydrogen sulfate is sourced from PubChem (CID 87625057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).