2,5-dichloro-4-fluorothiophene-3-sulfonic acid

C4HCl2FO3S2 — CID 126749972

IUPAC2,5-dichloro-4-fluorothiophene-3-sulfonic acid
SMILESO=S(=O)(O)c1c(Cl)sc(Cl)c1F
InChIInChI=1S/C4HCl2FO3S2/c5-3-1(7)2(4(6)11-3)12(8,9)10/h(H,8,9,10)
InChIKeyDGFWCKBBPSPODT-UHFFFAOYSA-N
MW251.09 g/mol
LogP2.44
Rot. Bonds1

About 2,5-dichloro-4-fluorothiophene-3-sulfonic acid

2,5-dichloro-4-fluorothiophene-3-sulfonic acid (PubChem CID 126749972) has the molecular formula C4HCl2FO3S2 and a molecular weight of 251.09 g/mol. Its IUPAC name is 2,5-dichloro-4-fluorothiophene-3-sulfonic acid.

Molecular Properties

Compound Name2,5-dichloro-4-fluorothiophene-3-sulfonic acid
PubChem CID126749972
Molecular FormulaC4HCl2FO3S2
Molecular Weight251.09 g/mol
Exact Mass249.87
IUPAC Name2,5-dichloro-4-fluorothiophene-3-sulfonic acid
SMILESO=S(=O)(O)c1c(Cl)sc(Cl)c1F
InChIInChI=1S/C4HCl2FO3S2/c5-3-1(7)2(4(6)11-3)12(8,9)10/h(H,8,9,10)
InChIKeyDGFWCKBBPSPODT-UHFFFAOYSA-N
XLogP2.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 52.44
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 2,5-dichloro-4-fluorothiophene-3-sulfonic acid?
The IUPAC name of 2,5-dichloro-4-fluorothiophene-3-sulfonic acid (CID 126749972) is 2,5-dichloro-4-fluorothiophene-3-sulfonic acid.
What is the SMILES notation for 2,5-dichloro-4-fluorothiophene-3-sulfonic acid?
The canonical SMILES for 2,5-dichloro-4-fluorothiophene-3-sulfonic acid is O=S(=O)(O)c1c(Cl)sc(Cl)c1F.
What is the InChIKey of 2,5-dichloro-4-fluorothiophene-3-sulfonic acid?
The InChIKey is DGFWCKBBPSPODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HCl2FO3S2/c5-3-1(7)2(4(6)11-3)12(8,9)10/h(H,8,9,10).
What are the key properties of 2,5-dichloro-4-fluorothiophene-3-sulfonic acid?
2,5-dichloro-4-fluorothiophene-3-sulfonic acid has a molecular weight of 251.09 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-fluorothiophene-3-sulfonic acid is sourced from PubChem (CID 126749972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).