(4-ethyl-3,5-difluorophenyl) hydrogen sulfate

C8H8F2O4S — CID 68925507

IUPAC(4-ethyl-3,5-difluorophenyl) hydrogen sulfate
SMILESCCc1c(F)cc(OS(=O)(=O)O)cc1F
InChIInChI=1S/C8H8F2O4S/c1-2-6-7(9)3-5(4-8(6)10)14-15(11,12)13/h3-4H,2H2,1H3,(H,11,12,13)
InChIKeyIZQONKPVJLYBFX-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.71
Rot. Bonds3

About (4-ethyl-3,5-difluorophenyl) hydrogen sulfate

(4-ethyl-3,5-difluorophenyl) hydrogen sulfate (PubChem CID 68925507) has the molecular formula C8H8F2O4S and a molecular weight of 238.21 g/mol. Its IUPAC name is (4-ethyl-3,5-difluorophenyl) hydrogen sulfate.

Molecular Properties

Compound Name(4-ethyl-3,5-difluorophenyl) hydrogen sulfate
PubChem CID68925507
Molecular FormulaC8H8F2O4S
Molecular Weight238.21 g/mol
Exact Mass238.01
IUPAC Name(4-ethyl-3,5-difluorophenyl) hydrogen sulfate
SMILESCCc1c(F)cc(OS(=O)(=O)O)cc1F
InChIInChI=1S/C8H8F2O4S/c1-2-6-7(9)3-5(4-8(6)10)14-15(11,12)13/h3-4H,2H2,1H3,(H,11,12,13)
InChIKeyIZQONKPVJLYBFX-UHFFFAOYSA-N
XLogP1.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.71
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 (4-ethyl-3,5-difluorophenyl) hydrogen sulfate?
The IUPAC name of (4-ethyl-3,5-difluorophenyl) hydrogen sulfate (CID 68925507) is (4-ethyl-3,5-difluorophenyl) hydrogen sulfate.
What is the SMILES notation for (4-ethyl-3,5-difluorophenyl) hydrogen sulfate?
The canonical SMILES for (4-ethyl-3,5-difluorophenyl) hydrogen sulfate is CCc1c(F)cc(OS(=O)(=O)O)cc1F.
What is the InChIKey of (4-ethyl-3,5-difluorophenyl) hydrogen sulfate?
The InChIKey is IZQONKPVJLYBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O4S/c1-2-6-7(9)3-5(4-8(6)10)14-15(11,12)13/h3-4H,2H2,1H3,(H,11,12,13).
What are the key properties of (4-ethyl-3,5-difluorophenyl) hydrogen sulfate?
(4-ethyl-3,5-difluorophenyl) hydrogen sulfate has a molecular weight of 238.21 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3,5-difluorophenyl) hydrogen sulfate is sourced from PubChem (CID 68925507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).