1-(difluoromethyl)-3-ethoxypyrazole-4-sulfonic acid

C6H8F2N2O4S — CID 118165054

IUPAC1-(difluoromethyl)-3-ethoxypyrazole-4-sulfonic acid
SMILESCCOc1nn(C(F)F)cc1S(=O)(=O)O
InChIInChI=1S/C6H8F2N2O4S/c1-2-14-5-4(15(11,12)13)3-10(9-5)6(7)8/h3,6H,2H2,1H3,(H,11,12,13)
InChIKeyZFJDCSOWSLJZOS-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.92
Rot. Bonds4

About 1-(difluoromethyl)-3-ethoxypyrazole-4-sulfonic acid

1-(difluoromethyl)-3-ethoxypyrazole-4-sulfonic acid (PubChem CID 118165054) has the molecular formula C6H8F2N2O4S and a molecular weight of 242.20 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-ethoxypyrazole-4-sulfonic acid.

Molecular Properties

Compound Name1-(difluoromethyl)-3-ethoxypyrazole-4-sulfonic acid
PubChem CID118165054
Molecular FormulaC6H8F2N2O4S
Molecular Weight242.20 g/mol
Exact Mass242.02
IUPAC Name1-(difluoromethyl)-3-ethoxypyrazole-4-sulfonic acid
SMILESCCOc1nn(C(F)F)cc1S(=O)(=O)O
InChIInChI=1S/C6H8F2N2O4S/c1-2-14-5-4(15(11,12)13)3-10(9-5)6(7)8/h3,6H,2H2,1H3,(H,11,12,13)
InChIKeyZFJDCSOWSLJZOS-UHFFFAOYSA-N
XLogP0.92
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(difluoromethyl)-3-ethoxypyrazole-4-sulfonic acid?
The IUPAC name of 1-(difluoromethyl)-3-ethoxypyrazole-4-sulfonic acid (CID 118165054) is 1-(difluoromethyl)-3-ethoxypyrazole-4-sulfonic acid.
What is the SMILES notation for 1-(difluoromethyl)-3-ethoxypyrazole-4-sulfonic acid?
The canonical SMILES for 1-(difluoromethyl)-3-ethoxypyrazole-4-sulfonic acid is CCOc1nn(C(F)F)cc1S(=O)(=O)O.
What is the InChIKey of 1-(difluoromethyl)-3-ethoxypyrazole-4-sulfonic acid?
The InChIKey is ZFJDCSOWSLJZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N2O4S/c1-2-14-5-4(15(11,12)13)3-10(9-5)6(7)8/h3,6H,2H2,1H3,(H,11,12,13).
What are the key properties of 1-(difluoromethyl)-3-ethoxypyrazole-4-sulfonic acid?
1-(difluoromethyl)-3-ethoxypyrazole-4-sulfonic acid has a molecular weight of 242.20 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-ethoxypyrazole-4-sulfonic acid is sourced from PubChem (CID 118165054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).